methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H52N8O7 — CID 67683199

About methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67683199) has the molecular formula C49H52N8O7 and a molecular weight of 865.00 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67683199
• Molecular Formula: C49H52N8O7
• Molecular Weight: 865.00 g/mol
• Exact Mass: 864.40
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C49H52N8O7/c1-27(2)40(54-48(60)63-4)46(58)56-21-9-12-38(56)44-50-36-19-15-32-23-30(13-17-34(32)42(36)52-44)31-14-18-35-33(24-31)16-20-37-43(35)53-45(51-37)39-22-28(26-62-3)25-57(39)47(59)41(55-49(61)64-5)29-10-7-6-8-11-29/h6-8,10-11,13-20,23-24,27-28,38-41H,9,12,21-22,25-26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t28-,38-,39-,40-,41+/m0/s1
• InChIKey: CGGVCRMSGJXBRA-BFQSABSNSA-N
• XLogP: 8.09
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.00
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67683199) is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is CGGVCRMSGJXBRA-BFQSABSNSA-N. The full InChI is InChI=1S/C49H52N8O7/c1-27(2)40(54-48(60)63-4)46(58)56-21-9-12-38(56)44-50-36-19-15-32-23-30(13-17-34(32)42(36)52-44)31-14-18-35-33(24-31)16-20-37-43(35)53-45(51-37)39-22-28(26-62-3)25-57(39)47(59)41(55-49(61)64-5)29-10-7-6-8-11-29/h6-8,10-11,13-20,23-24,27-28,38-41H,9,12,21-22,25-26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t28-,38-,39-,40-,41+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 865.00 g/mol, XLogP of 8.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67683199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).