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

C53H56N8O8 — CID 134270321

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

methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134270321) has the molecular formula C53H56N8O8 and a molecular weight of 933.08 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134270321
• Molecular Formula: C53H56N8O8
• Molecular Weight: 933.08 g/mol
• Exact Mass: 932.42
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C=C(OC)[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C(=C)OC)CN8C(=O)[C@H](NC(=O)OC)c8ccccc8)nc76)c5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C53H56N8O8/c1-28(2)44(58-52(64)68-7)50(62)60-26-36(29(3)66-5)24-42(60)48-54-40-20-16-34-22-32(14-18-38(34)46(40)56-48)33-15-19-39-35(23-33)17-21-41-47(39)57-49(55-41)43-25-37(30(4)67-6)27-61(43)51(63)45(59-53(65)69-8)31-12-10-9-11-13-31/h9-23,28,36-37,42-45H,3-4,24-27H2,1-2,5-8H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t36-,37-,42-,43-,44-,45+/m0/s1
• InChIKey: OBKJBNZZOIIUEU-MISYFNEDSA-N
• XLogP: 8.99
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.08
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 134270321) is methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C=C(OC)[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C(=C)OC)CN8C(=O)[C@H](NC(=O)OC)c8ccccc8)nc76)c5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

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

The InChIKey is OBKJBNZZOIIUEU-MISYFNEDSA-N. The full InChI is InChI=1S/C53H56N8O8/c1-28(2)44(58-52(64)68-7)50(62)60-26-36(29(3)66-5)24-42(60)48-54-40-20-16-34-22-32(14-18-38(34)46(40)56-48)33-15-19-39-35(23-33)17-21-41-47(39)57-49(55-41)43-25-37(30(4)67-6)27-61(43)51(63)45(59-53(65)69-8)31-12-10-9-11-13-31/h9-23,28,36-37,42-45H,3-4,24-27H2,1-2,5-8H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t36-,37-,42-,43-,44-,45+/m0/s1.

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

methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 933.08 g/mol, XLogP of 8.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(1-methoxyethenyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(1-methoxyethenyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134270321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).