2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

C38H48ClN3O8S2 — CID 145040769

About 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate

2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (PubChem CID 145040769) has the molecular formula C38H48ClN3O8S2 and a molecular weight of 774.40 g/mol. Its IUPAC name is 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
• PubChem CID: 145040769
• Molecular Formula: C38H48ClN3O8S2
• Molecular Weight: 774.40 g/mol
• Exact Mass: 773.26
• IUPAC Name: 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
• SMILES: CCCCCN1CC(O)N(C(=O)OCC(C)SS)c2cc(OCCCCCC(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C1=O
• InChI: InChI=1S/C38H48ClN3O8S2/c1-4-5-10-15-40-22-35(45)42(38(47)50-23-24(2)52-51)29-19-33(32(48-3)17-28(29)37(40)46)49-16-11-6-7-14-34(44)41-21-25(20-39)36-27-13-9-8-12-26(27)31(43)18-30(36)41/h8-9,12-13,17-19,24-25,35,43,45,51H,4-7,10-11,14-16,20-23H2,1-3H3
• InChIKey: JTNWERXGJVBYKN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 129.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.40
LogP ≤ 5	7.74
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': 'alkyl_halide', '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 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The IUPAC name of 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate (CID 145040769) is 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate.

What is the SMILES notation for 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The canonical SMILES for 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is CCCCCN1CC(O)N(C(=O)OCC(C)SS)c2cc(OCCCCCC(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)c(OC)cc2C1=O.

What is the InChIKey of 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

The InChIKey is JTNWERXGJVBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O8S2/c1-4-5-10-15-40-22-35(45)42(38(47)50-23-24(2)52-51)29-19-33(32(48-3)17-28(29)37(40)46)49-16-11-6-7-14-34(44)41-21-25(20-39)36-27-13-9-8-12-26(27)31(43)18-30(36)41/h8-9,12-13,17-19,24-25,35,43,45,51H,4-7,10-11,14-16,20-23H2,1-3H3.

What are the key properties of 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate?

2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate has a molecular weight of 774.40 g/mol, XLogP of 7.74, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(disulfanyl)propyl 8-[6-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-2-hydroxy-7-methoxy-5-oxo-4-pentyl-2,3-dihydro-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 145040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).