[4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C66H81ClN7O18P — CID 158187718

About [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158187718) has the molecular formula C66H81ClN7O18P and a molecular weight of 1326.83 g/mol. Its IUPAC name is [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158187718
• Molecular Formula: C66H81ClN7O18P
• Molecular Weight: 1326.83 g/mol
• Exact Mass: 1325.51
• IUPAC Name: [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCc1ccc(CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C66H81ClN7O18P/c1-65(2,3)91-63(83)69-30-11-8-18-47(70-62(82)66(27-15-28-66)61(81)68-29-10-5-12-31-72-56(77)25-26-57(72)78)51(75)34-41-21-23-42(24-22-41)40-90-64(84)74-49-36-54(53(88-4)35-46(49)59(79)71-32-14-19-48(71)60(74)80)89-33-13-9-20-55(76)73-39-43(38-67)58-45-17-7-6-16-44(45)52(37-50(58)73)92-93(85,86)87/h6-7,16-17,21-26,35-37,43,47-48,60,80H,5,8-15,18-20,27-34,38-40H2,1-4H3,(H,68,81)(H,69,83)(H,70,82)(H2,85,86,87)/t43-,47+,48+,60?/m1/s1
• InChIKey: TUGPVVPPIQGKPQ-ILURHPCTSA-N
• XLogP: 7.99
• TPSA: 326.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1326.83
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158187718) is [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-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-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(O)O)c1ccccc31)N(C(=O)OCc1ccc(CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4=O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is TUGPVVPPIQGKPQ-ILURHPCTSA-N. The full InChI is InChI=1S/C66H81ClN7O18P/c1-65(2,3)91-63(83)69-30-11-8-18-47(70-62(82)66(27-15-28-66)61(81)68-29-10-5-12-31-72-56(77)25-26-57(72)78)51(75)34-41-21-23-42(24-22-41)40-90-64(84)74-49-36-54(53(88-4)35-46(49)59(79)71-32-14-19-48(71)60(74)80)89-33-13-9-20-55(76)73-39-43(38-67)58-45-17-7-6-16-44(45)52(37-50(58)73)92-93(85,86)87/h6-7,16-17,21-26,35-37,43,47-48,60,80H,5,8-15,18-20,27-34,38-40H2,1-4H3,(H,68,81)(H,69,83)(H,70,82)(H2,85,86,87)/t43-,47+,48+,60?/m1/s1.

What are the key properties of [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1326.83 g/mol, XLogP of 7.99, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-phosphonooxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158187718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).