tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H58N8O7 — CID 129108146

About tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 129108146) has the molecular formula C53H58N8O7 and a molecular weight of 919.10 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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: tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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: 129108146
• Molecular Formula: C53H58N8O7
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.44
• IUPAC Name: tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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]8CC9C[C@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1
• InChI: InChI=1S/C53H58N8O7/c1-28(2)43(58-51(64)67-7)50(63)61-40-24-35(40)25-42(61)48-55-39-20-16-34-23-32(14-18-37(34)46(39)57-48)31-13-17-36-33(22-31)15-19-38-45(36)56-47(54-38)41-21-29(27-66-6)26-60(41)49(62)44(30-11-9-8-10-12-30)59-52(65)68-53(3,4)5/h8-20,22-23,28-29,35,40-44H,21,24-27H2,1-7H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t29-,35?,40+,41-,42-,43-,44+/m0/s1
• InChIKey: WRUQLZCBELVVTC-SUZYQRRTSA-N
• XLogP: 9.26
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.10
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108146) is tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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]8CC9C[C@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C1.

What is the InChIKey of tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 WRUQLZCBELVVTC-SUZYQRRTSA-N. The full InChI is InChI=1S/C53H58N8O7/c1-28(2)43(58-51(64)67-7)50(63)61-40-24-35(40)25-42(61)48-55-39-20-16-34-23-32(14-18-37(34)46(39)57-48)31-13-17-36-33(22-31)15-19-38-45(36)56-47(54-38)41-21-29(27-66-6)26-60(41)49(62)44(30-11-9-8-10-12-30)59-52(65)68-53(3,4)5/h8-20,22-23,28-29,35,40-44H,21,24-27H2,1-7H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t29-,35?,40+,41-,42-,43-,44+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 919.10 g/mol, XLogP of 9.26, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-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 129108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).