methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C50H52N8O6 — CID 134270270

About methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134270270) has the molecular formula C50H52N8O6 and a molecular weight of 861.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134270270
• Molecular Formula: C50H52N8O6
• Molecular Weight: 861.02 g/mol
• Exact Mass: 860.40
• IUPAC Name: methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1nc2c(ccc3cc(C4=C(C#Cc5ccccc5)CC(c5cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)C=C4)ccc32)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C50H52N8O6/c1-5-25-57(45(59)30-52-49(61)63-3)32-44-53-41-24-21-37-27-36(19-23-40(37)47(41)55-44)39-22-20-38(28-35(39)18-17-33-13-9-7-10-14-33)42-29-51-43(54-42)31-58(26-6-2)48(60)46(56-50(62)64-4)34-15-11-8-12-16-34/h7-16,19-24,27,29,38,46H,5-6,25-26,28,30-32H2,1-4H3,(H,51,54)(H,52,61)(H,53,55)(H,56,62)/t38?,46-/m1/s1
• InChIKey: XREBEJDSSUSPLM-CHCUCTMCSA-N
• XLogP: 7.92
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.02
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 134270270) is methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1nc2c(ccc3cc(C4=C(C#Cc5ccccc5)CC(c5cnc(CN(CCC)C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)C=C4)ccc32)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is XREBEJDSSUSPLM-CHCUCTMCSA-N. The full InChI is InChI=1S/C50H52N8O6/c1-5-25-57(45(59)30-52-49(61)63-3)32-44-53-41-24-21-37-27-36(19-23-40(37)47(41)55-44)39-22-20-38(28-35(39)18-17-33-13-9-7-10-14-33)42-29-51-43(54-42)31-58(26-6-2)48(60)46(56-50(62)64-4)34-15-11-8-12-16-34/h7-16,19-24,27,29,38,46H,5-6,25-26,28,30-32H2,1-4H3,(H,51,54)(H,52,61)(H,53,55)(H,56,62)/t38?,46-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 861.02 g/mol, XLogP of 7.92, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134270270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).