Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C₄₅H₄₈N₈O₆ — CID 139302505

About Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139302505) has the molecular formula C₄₅H₄₈N₈O₆ and a molecular weight of 796.93 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139302505
• Molecular Formula: C₄₅H₄₈N₈O₆
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC#Cc1cc(-c2cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]2)ccc1-c1ccc2c(ccc3[nH]c(CN(CCC)C(=O)[C@H](NC(=O)OC)c4ccccc4)nc32)c1
• InChI: InChI=1S/C45H48N8O6/c1-6-12-30-24-33(37-25-46-38(49-37)27-52(21-7-2)40(54)26-47-44(56)58-4)16-18-34(30)31-15-19-35-32(23-31)17-20-36-42(35)50-39(48-36)28-53(22-8-3)43(55)41(51-45(57)59-5)29-13-10-9-11-14-29/h9-11,13-20,23-25,41H,7-8,21-22,26-28H2,1-5H3,(H,46,49)(H,47,56)(H,48,50)(H,51,57)/t41-/m1/s1
• InChIKey: WUHAIHPWIFCKIF-VQJSHJPSSA-N
• XLogP: 7.08
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	7.08
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-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 139302505) is methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CC#Cc1cc(-c2cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]2)ccc1-c1ccc2c(ccc3[nH]c(CN(CCC)C(=O)[C@H](NC(=O)OC)c4ccccc4)nc32)c1.

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

The InChIKey is WUHAIHPWIFCKIF-VQJSHJPSSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-6-12-30-24-33(37-25-46-38(49-37)27-52(21-7-2)40(54)26-47-44(56)58-4)16-18-34(30)31-15-19-35-32(23-31)17-20-36-42(35)50-39(48-36)28-53(22-8-3)43(55)41(51-45(57)59-5)29-13-10-9-11-14-29/h9-11,13-20,23-25,41H,7-8,21-22,26-28H2,1-5H3,(H,46,49)(H,47,56)(H,48,50)(H,51,57)/t41-/m1/s1.

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

Methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 796.93 g/mol, XLogP of 7.08, 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-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139302505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139302505 — identifiers, structure, computed properties (public domain)

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