[4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate

C64H71ClN10O16 — CID 167656904

About [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate

[4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 167656904) has the molecular formula C64H71ClN10O16 and a molecular weight of 1271.78 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 167656904
• Molecular Formula: C64H71ClN10O16
• Molecular Weight: 1271.78 g/mol
• Exact Mass: 1270.47
• IUPAC Name: [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)nn1
• InChI: InChI=1S/C64H71ClN10O16/c1-39(2)58(68-62(84)89-32-31-88-29-26-73-54(79)21-22-55(73)80)52(78)33-41(4)59(81)66-45-13-9-42(10-14-45)38-90-63(85)71(5)23-24-72(25-28-87-30-27-76)64(86)91-53-34-51-57(56-40(3)7-6-8-49(53)56)44(35-65)36-74(51)61(83)50-37-75(70-69-50)47-17-15-46(16-18-47)67-60(82)43-11-19-48(77)20-12-43/h6-22,34,37,39,41,44,58,76-77H,23-33,35-36,38H2,1-5H3,(H,66,81)(H,67,82)(H,68,84)/t41-,44-,58+/m1/s1
• InChIKey: RJWOGGBCNVVAMP-MWPJEXPUSA-N
• XLogP: 6.97
• TPSA: 320.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate (CID 167656904) is [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn(-c2ccc(NC(=O)c3ccc(O)cc3)cc2)nn1.

What is the InChIKey of [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is RJWOGGBCNVVAMP-MWPJEXPUSA-N. The full InChI is InChI=1S/C64H71ClN10O16/c1-39(2)58(68-62(84)89-32-31-88-29-26-73-54(79)21-22-55(73)80)52(78)33-41(4)59(81)66-45-13-9-42(10-14-45)38-90-63(85)71(5)23-24-72(25-28-87-30-27-76)64(86)91-53-34-51-57(56-40(3)7-6-8-49(53)56)44(35-65)36-74(51)61(83)50-37-75(70-69-50)47-17-15-46(16-18-47)67-60(82)43-11-19-48(77)20-12-43/h6-22,34,37,39,41,44,58,76-77H,23-33,35-36,38H2,1-5H3,(H,66,81)(H,67,82)(H,68,84)/t41-,44-,58+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate?

[4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1271.78 g/mol, XLogP of 6.97, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[1-[4-[(4-hydroxybenzoyl)amino]phenyl]triazole-4-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-(2-hydroxyethoxy)ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167656904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).