[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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

C63H74ClN9O13 — CID 144870818

About [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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

[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 144870818) has the molecular formula C63H74ClN9O13 and a molecular weight of 1200.79 g/mol. Its IUPAC name is [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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: [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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: 144870818
• Molecular Formula: C63H74ClN9O13
• Molecular Weight: 1200.79 g/mol
• Exact Mass: 1199.51
• IUPAC Name: [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)CNC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C63H74ClN9O13/c1-68-28-30-69(31-29-68)61(81)86-50-35-49-57(46-15-7-6-14-45(46)50)42(36-64)38-72(49)54(75)16-5-3-10-32-84-52-34-48-47(33-51(52)83-2)58(78)70-27-11-13-44(70)39-73(48)62(82)85-40-41-17-19-43(20-18-41)67-53(74)37-66-60(80)63(23-12-24-63)59(79)65-25-8-4-9-26-71-55(76)21-22-56(71)77/h6-7,14-15,17-22,33-35,42,44H,3-5,8-13,16,23-32,36-40H2,1-2H3,(H,65,79)(H,66,80)(H,67,74)/t42-,44+/m1/s1
• InChIKey: OOTFVHWAYWNFFI-KMKKLQRLSA-N
• XLogP: 7.10
• TPSA: 246.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.79
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 144870818) is [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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)N1C[C@@H](CCl)c3c1cc(OC(=O)N1CCN(C)CC1)c1ccccc31)N(C(=O)OCc1ccc(NC(=O)CNC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C[C@@H]1CCCN1C2=O.

What is the InChIKey of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 OOTFVHWAYWNFFI-KMKKLQRLSA-N. The full InChI is InChI=1S/C63H74ClN9O13/c1-68-28-30-69(31-29-68)61(81)86-50-35-49-57(46-15-7-6-14-45(46)50)42(36-64)38-72(49)54(75)16-5-3-10-32-84-52-34-48-47(33-51(52)83-2)58(78)70-27-11-13-44(70)39-73(48)62(82)85-40-41-17-19-43(20-18-41)67-53(74)37-66-60(80)63(23-12-24-63)59(79)65-25-8-4-9-26-71-55(76)21-22-56(71)77/h6-7,14-15,17-22,33-35,42,44H,3-5,8-13,16,23-32,36-40H2,1-2H3,(H,65,79)(H,66,80)(H,67,74)/t42-,44+/m1/s1.

What are the key properties of [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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?

[4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 1200.79 g/mol, XLogP of 7.10, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl (6aS)-3-[6-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-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 144870818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).