[4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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

C65H82ClN8O18P — CID 129273524

About [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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 129273524) has the molecular formula C65H82ClN8O18P and a molecular weight of 1329.84 g/mol. Its IUPAC name is [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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: 129273524
• Molecular Formula: C65H82ClN8O18P
• Molecular Weight: 1329.84 g/mol
• Exact Mass: 1328.52
• IUPAC Name: [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C65H82ClN8O18P/c1-64(2,3)91-62(83)68-30-11-8-18-46(70-61(82)65(27-15-28-65)60(81)67-29-10-5-12-31-72-54(76)25-26-55(72)77)57(78)69-42-23-21-40(22-24-42)39-90-63(84)74-48-35-52(51(88-4)34-45(48)58(79)71-32-14-19-47(71)59(74)80)89-33-13-9-20-53(75)73-38-41(37-66)56-44-17-7-6-16-43(44)50(36-49(56)73)92-93(85,86)87/h6-7,16-17,21-26,34-36,41,46-47,54,59,76,80H,5,8-15,18-20,27-33,37-39H2,1-4H3,(H,67,81)(H,68,83)(H,69,78)(H,70,82)(H2,85,86,87)/t41-,46+,47+,54?,59?/m1/s1
• InChIKey: MNYOIHCWLPLLJU-ICMXCPIXSA-N
• XLogP: 7.61
• TPSA: 341.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.84
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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 129273524) is [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C3(C(=O)NCCCCCN4C(=O)C=CC4O)CCC3)cc1)C(O)[C@@H]1CCCN1C2=O.

What is the InChIKey of [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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 MNYOIHCWLPLLJU-ICMXCPIXSA-N. The full InChI is InChI=1S/C65H82ClN8O18P/c1-64(2,3)91-62(83)68-30-11-8-18-46(70-61(82)65(27-15-28-65)60(81)67-29-10-5-12-31-72-54(76)25-26-55(72)77)57(78)69-42-23-21-40(22-24-42)39-90-63(84)74-48-35-52(51(88-4)34-45(48)58(79)71-32-14-19-47(71)59(74)80)89-33-13-9-20-53(75)73-38-41(37-66)56-44-17-7-6-16-43(44)50(36-49(56)73)92-93(85,86)87/h6-7,16-17,21-26,34-36,41,46-47,54,59,76,80H,5,8-15,18-20,27-33,37-39H2,1-4H3,(H,67,81)(H,68,83)(H,69,78)(H,70,82)(H2,85,86,87)/t41-,46+,47+,54?,59?/m1/s1.

What are the key properties of [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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 1329.84 g/mol, XLogP of 7.61, 28 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[1-[5-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]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 129273524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).