[4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C40H48N6O12S — CID 155174613

About [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

[4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 155174613) has the molecular formula C40H48N6O12S and a molecular weight of 836.92 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• PubChem CID: 155174613
• Molecular Formula: C40H48N6O12S
• Molecular Weight: 836.92 g/mol
• Exact Mass: 836.31
• IUPAC Name: [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• SMILES: COC(=O)CCCCC(=O)NS(=O)(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(O)cc32)cc1)C(C)C
• InChI: InChI=1S/C40H48N6O12S/c1-23(2)36(44-59(54,55)43-34(48)12-8-9-13-35(49)57-5)38(51)41-24(3)37(50)42-27-16-14-25(15-17-27)22-58-40(53)45-21-28-18-26-10-6-7-11-30(26)46(28)39(52)29-19-33(56-4)32(47)20-31(29)45/h6-7,10-11,14-17,19-20,23-24,28,36,44,47H,8-9,12-13,18,21-22H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)/t24-,28-,36?/m0/s1
• InChIKey: YAIDFXVSCWDWKK-IIFGPCOHSA-N
• XLogP: 3.28
• TPSA: 239.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.92
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 155174613) is [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is COC(=O)CCCCC(=O)NS(=O)(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(O)cc32)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The InChIKey is YAIDFXVSCWDWKK-IIFGPCOHSA-N. The full InChI is InChI=1S/C40H48N6O12S/c1-23(2)36(44-59(54,55)43-34(48)12-8-9-13-35(49)57-5)38(51)41-24(3)37(50)42-27-16-14-25(15-17-27)22-58-40(53)45-21-28-18-26-10-6-7-11-30(26)46(28)39(52)29-19-33(56-4)32(47)20-31(29)45/h6-7,10-11,14-17,19-20,23-24,28,36,44,47H,8-9,12-13,18,21-22H2,1-5H3,(H,41,51)(H,42,50)(H,43,48)/t24-,28-,36?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

[4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 836.92 g/mol, XLogP of 3.28, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-hydroxy-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 155174613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).