prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate

C45H56ClN5O9 — CID 158881734

About prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate

prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate (PubChem CID 158881734) has the molecular formula C45H56ClN5O9 and a molecular weight of 846.42 g/mol. Its IUPAC name is prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
• PubChem CID: 158881734
• Molecular Formula: C45H56ClN5O9
• Molecular Weight: 846.42 g/mol
• Exact Mass: 845.38
• IUPAC Name: prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCCCCCC(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)c(C)cc2C(=O)N[C@@H](C)[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C45H56ClN5O9/c1-5-21-58-45(55)51-35-25-37(29(2)24-34(35)42(53)47-30(3)43(51)60-40-16-10-12-23-57-40)56-22-11-6-7-15-39(52)50-28-31(27-46)41-33-14-9-8-13-32(33)38(26-36(41)50)59-44(54)49-19-17-48(4)18-20-49/h5,8-9,13-14,24-26,30-31,40,43H,1,6-7,10-12,15-23,27-28H2,2-4H3,(H,47,53)/t30-,31+,40?,43-/m0/s1
• InChIKey: NLUWQZWBDNXCBJ-APFDJAHXSA-N
• XLogP: 7.33
• TPSA: 139.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.42
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?

The IUPAC name of prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate (CID 158881734) is prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?

The canonical SMILES for prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate is C=CCOC(=O)N1c2cc(OCCCCCC(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N3CCN(C)CC3)c3ccccc43)c(C)cc2C(=O)N[C@@H](C)[C@@H]1OC1CCCCO1.

What is the InChIKey of prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?

The InChIKey is NLUWQZWBDNXCBJ-APFDJAHXSA-N. The full InChI is InChI=1S/C45H56ClN5O9/c1-5-21-58-45(55)51-35-25-37(29(2)24-34(35)42(53)47-30(3)43(51)60-40-16-10-12-23-57-40)56-22-11-6-7-15-39(52)50-28-31(27-46)41-33-14-9-8-13-32(33)38(26-36(41)50)59-44(54)49-19-17-48(4)18-20-49/h5,8-9,13-14,24-26,30-31,40,43H,1,6-7,10-12,15-23,27-28H2,2-4H3,(H,47,53)/t30-,31+,40?,43-/m0/s1.

What are the key properties of prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate?

prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate has a molecular weight of 846.42 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,3S)-8-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-3,7-dimethyl-2-(oxan-2-yloxy)-5-oxo-3,4-dihydro-2H-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 158881734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).