[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C57H70ClN5O11 — CID 162055357

About [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 162055357) has the molecular formula C57H70ClN5O11 and a molecular weight of 1036.66 g/mol. Its IUPAC name is [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 162055357
• Molecular Formula: C57H70ClN5O11
• Molecular Weight: 1036.66 g/mol
• Exact Mass: 1035.48
• IUPAC Name: [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCC(=O)N4C[C@@H](CCl)c5c4cc(CC)c4ccccc54)c(C)cc3C(=O)N3CCC[C@H]3C2O)cc1
• InChI: InChI=1S/C57H70ClN5O11/c1-7-27-72-55(69)60-44(18-11-13-25-59-54(68)74-57(4,5)6)48(64)30-37-21-23-38(24-22-37)35-73-56(70)63-46-32-49(36(3)29-43(46)52(66)61-26-15-19-45(61)53(63)67)71-28-14-12-20-50(65)62-34-40(33-58)51-42-17-10-9-16-41(42)39(8-2)31-47(51)62/h7,9-10,16-17,21-24,29,31-32,40,44-45,53,67H,1,8,11-15,18-20,25-28,30,33-35H2,2-6H3,(H,59,68)(H,60,69)/t40-,44+,45+,53?/m1/s1
• InChIKey: KPXMLPLOJYLCRH-JONSKZQISA-N
• XLogP: 9.80
• TPSA: 193.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.66
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 162055357) is [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-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)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Cc1ccc(COC(=O)N2c3cc(OCCCCC(=O)N4C[C@@H](CCl)c5c4cc(CC)c4ccccc54)c(C)cc3C(=O)N3CCC[C@H]3C2O)cc1.

What is the InChIKey of [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KPXMLPLOJYLCRH-JONSKZQISA-N. The full InChI is InChI=1S/C57H70ClN5O11/c1-7-27-72-55(69)60-44(18-11-13-25-59-54(68)74-57(4,5)6)48(64)30-37-21-23-38(24-22-37)35-73-56(70)63-46-32-49(36(3)29-43(46)52(66)61-26-15-19-45(61)53(63)67)71-28-14-12-20-50(65)62-34-40(33-58)51-42-17-10-9-16-41(42)39(8-2)31-47(51)62/h7,9-10,16-17,21-24,29,31-32,40,44-45,53,67H,1,8,11-15,18-20,25-28,30,33-35H2,2-6H3,(H,59,68)(H,60,69)/t40-,44+,45+,53?/m1/s1.

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

[4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1036.66 g/mol, XLogP of 9.80, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3-(prop-2-enoxycarbonylamino)heptyl]phenyl]methyl (6aS)-3-[5-[(1S)-1-(chloromethyl)-5-ethyl-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentoxy]-6-hydroxy-2-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 162055357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).