methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H48N8O6 — CID 46234521

About methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 46234521) has the molecular formula C45H48N8O6 and a molecular weight of 796.93 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 46234521
• Molecular Formula: C45H48N8O6
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.37
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C45H48N8O6/c1-26(2)37(50-44(56)58-3)42(54)52-22-9-13-36(52)41-47-33-21-18-30-24-27(16-19-31(30)39(33)49-41)14-15-28-17-20-32-34(25-28)48-40(46-32)35-12-8-23-53(35)43(55)38(51-45(57)59-4)29-10-6-5-7-11-29/h5-7,10-11,16-17,19-20,24-26,35-38H,8-9,12-13,18,21-23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-/m0/s1
• InChIKey: RWEZSYFQNNAGNB-ZQWQDMLBSA-N
• XLogP: 6.26
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	6.26
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-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 46234521) is methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is RWEZSYFQNNAGNB-ZQWQDMLBSA-N. The full InChI is InChI=1S/C45H48N8O6/c1-26(2)37(50-44(56)58-3)42(54)52-22-9-13-36(52)41-47-33-21-18-30-24-27(16-19-31(30)39(33)49-41)14-15-28-17-20-32-34(25-28)48-40(46-32)35-12-8-23-53(35)43(55)38(51-45(57)59-4)29-10-6-5-7-11-29/h5-7,10-11,16-17,19-20,24-26,35-38H,8-9,12-13,18,21-23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 796.93 g/mol, XLogP of 6.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46234521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).