2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C35H41N3O8S2 — CID 145040803

About 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 145040803) has the molecular formula C35H41N3O8S2 and a molecular weight of 695.86 g/mol. Its IUPAC name is 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 145040803
• Molecular Formula: C35H41N3O8S2
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.23
• IUPAC Name: 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(O)c1ccccc31)N(C(=O)OCC(C)SS)C(O)C1CCCN1C2=O
• InChI: InChI=1S/C35H41N3O8S2/c1-21(48-47)20-46-35(43)38-28-19-31(30(44-2)17-25(28)33(41)37-14-8-11-26(37)34(38)42)45-16-7-3-4-12-32(40)36-15-13-23-22-9-5-6-10-24(22)29(39)18-27(23)36/h5-6,9-10,17-19,21,26,34,39,42,47H,3-4,7-8,11-16,20H2,1-2H3
• InChIKey: UMZMJOWQWDEKIG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 129.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 145040803) is 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCCC(=O)N1CCc3c1cc(O)c1ccccc31)N(C(=O)OCC(C)SS)C(O)C1CCCN1C2=O.

What is the InChIKey of 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is UMZMJOWQWDEKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O8S2/c1-21(48-47)20-46-35(43)38-28-19-31(30(44-2)17-25(28)33(41)37-14-8-11-26(37)34(38)42)45-16-7-3-4-12-32(40)36-15-13-23-22-9-5-6-10-24(22)29(39)18-27(23)36/h5-6,9-10,17-19,21,26,34,39,42,47H,3-4,7-8,11-16,20H2,1-2H3.

What are the key properties of 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 695.86 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(disulfanyl)propyl 6-hydroxy-3-[6-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-6-oxohexoxy]-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 145040803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).