221020 <common-name>(3s)-4-[[(2r)-1-[2-[[(2s)-2-[[1h-indol-3-ylmethyl-[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid</common-name> <description>(3s)-4-[[(2r)-1-[2-[[(2s)-2-[[1h-indol-3-ylmethyl-[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has the chemical formula C48H62N8O13S. With an average molecular weight of 991.10 g/mol, (3s)-4-[[(2r)-1-[2-[[(2s)-2-[[1h-indol-3-ylmethyl-[2-[[(2s)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is a heavy molecule.</description> <cas>127902-33-4</cas> <pubchem-id>5489450</pubchem-id> <chemical-formula>C48H62N8O13S</chemical-formula> <weight>991.1</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">2026-08-22T15:05:04Z</created-at> <updated-at type="dateTime">2026-08-22T15:05:04Z</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>C48H62N8O13S</moldb-formula> <moldb-inchi>InChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1</moldb-inchi> <moldb-inchikey>DLOJBPLQFCFYKX-QQYYTUMTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">991.1</moldb-average-mass> <moldb-mono-mass type="decimal">990.4157052</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.4</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>CHEM216913</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>(3S)-4-[[(2R)-1-[2-[[(2S)-2-[[1H-indol-3-ylmethyl-[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]carbamoyl]amino]hexanoyl]carbamoyl]phenyl]propan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid</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 nil="true"/> <superklass nil="true"/> <klass nil="true"/> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0114933</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>