S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate

C41H44N8O9S3 — CID 172640675

IUPACS-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)Nc5cn(C)c(C(=O)SC[C@@H](O)[C@H](O)CS)n5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H44N8O9S3/c1-47-18-24(43-36(52)7-5-11-58-32-16-27-26(15-31(32)57-3)40(55)49-10-4-6-25(49)17-42-27)14-28(47)38(53)44-23-8-9-33-22(12-23)13-34(61-33)39(54)46-35-19-48(2)37(45-35)41(56)60-21-30(51)29(50)20-59/h8-9,12-19,25,29-30,50-51,59H,4-7,10-11,20-21H2,1-3H3,(H,43,52)(H,44,53)(H,46,54)/t25-,29+,30+/m0/s1
InChIKeyKAPRUVBCCMGSEO-AWJLRTIGSA-N
MW889.05 g/mol
LogP5.13
Rot. Bonds16

About S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate

S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate (PubChem CID 172640675) has the molecular formula C41H44N8O9S3 and a molecular weight of 889.05 g/mol. Its IUPAC name is S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate.

Molecular Properties

Compound NameS-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate
PubChem CID172640675
Molecular FormulaC41H44N8O9S3
Molecular Weight889.05 g/mol
Exact Mass888.24
IUPAC NameS-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)Nc5cn(C)c(C(=O)SC[C@@H](O)[C@H](O)CS)n5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H44N8O9S3/c1-47-18-24(43-36(52)7-5-11-58-32-16-27-26(15-31(32)57-3)40(55)49-10-4-6-25(49)17-42-27)14-28(47)38(53)44-23-8-9-33-22(12-23)13-34(61-33)39(54)46-35-19-48(2)37(45-35)41(56)60-21-30(51)29(50)20-59/h8-9,12-19,25,29-30,50-51,59H,4-7,10-11,20-21H2,1-3H3,(H,43,52)(H,44,53)(H,46,54)/t25-,29+,30+/m0/s1
InChIKeyKAPRUVBCCMGSEO-AWJLRTIGSA-N
XLogP5.13
TPSA218.71 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.05
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate?
The IUPAC name of S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate (CID 172640675) is S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate.
What is the SMILES notation for S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate?
The canonical SMILES for S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)Nc5cn(C)c(C(=O)SC[C@@H](O)[C@H](O)CS)n5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate?
The InChIKey is KAPRUVBCCMGSEO-AWJLRTIGSA-N. The full InChI is InChI=1S/C41H44N8O9S3/c1-47-18-24(43-36(52)7-5-11-58-32-16-27-26(15-31(32)57-3)40(55)49-10-4-6-25(49)17-42-27)14-28(47)38(53)44-23-8-9-33-22(12-23)13-34(61-33)39(54)46-35-19-48(2)37(45-35)41(56)60-21-30(51)29(50)20-59/h8-9,12-19,25,29-30,50-51,59H,4-7,10-11,20-21H2,1-3H3,(H,43,52)(H,44,53)(H,46,54)/t25-,29+,30+/m0/s1.
What are the key properties of S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate?
S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate has a molecular weight of 889.05 g/mol, XLogP of 5.13, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl] 4-[[5-[[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carbonyl]amino]-1-methylimidazole-2-carbothioate is sourced from PubChem (CID 172640675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).