220764 <common-name>(2s)-n-[(2s)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2s)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide</common-name> <description>(2s)-n-[(2s)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2s)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,034 g/mol, (2s)-n-[(2s)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2s)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is a heavy molecule. Its formula is C44H71N15O10S2.</description> <cas>111317-91-0</cas> <pubchem-id>163847</pubchem-id> <chemical-formula>C44H71N15O10S2</chemical-formula> <weight>1034.3</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-22T14:45:43Z</created-at> <updated-at type="dateTime">2026-08-22T14:45:43Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles nil="true"/> <moldb-formula>C44H71N15O10S2</moldb-formula> <moldb-inchi>InChI=1S/C44H71N15O10S2/c1-3-24(2)35-42(68)54-28(14-9-17-51-44(49)50)38(64)56-30(20-33(47)60)39(65)57-31(23-71-70-22-26(46)36(62)55-29(40(66)58-35)19-25-11-5-4-6-12-25)43(69)59-18-10-15-32(59)41(67)53-27(13-7-8-16-45)37(63)52-21-34(48)61/h4-6,11-12,24,26-32,35H,3,7-10,13-23,45-46H2,1-2H3,(H2,47,60)(H2,48,61)(H,52,63)(H,53,67)(H,54,68)(H,55,62)(H,56,64)(H,57,65)(H,58,66)(H4,49,50,51)/t24-,26-,27-,28-,29-,30-,31-,32-,35?/m0/s1</moldb-inchi> <moldb-inchikey>ABKBWHGCQCOZPM-YHDADAAYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1034.3</moldb-average-mass> <moldb-mono-mass type="decimal">1033.494976</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-3.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM216657</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0114931</sync-id> <structure-inchikey nil="true"/> <structure-fingerprint nil="true"/> <structure-pattern-fingerprint nil="true"/> <structure-pickle type="binary" nil="true" encoding="base64"/> <structure-indexed-at type="dateTime" nil="true"/> </compound>