methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H54N8O6 — CID 155068729

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155068729) has the molecular formula C42H54N8O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155068729
• Molecular Formula: C42H54N8O6
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C42H54N8O6/c1-9-21-49(39(51)35(25(3)4)48-42(54)56-10-2)27(7)37-44-31-20-17-29(23-32(31)45-37)14-13-28-15-18-30(19-16-28)33-24-43-38(46-33)34-12-11-22-50(34)40(52)36(26(5)6)47-41(53)55-8/h15-20,23-27,34-36H,9-12,21-22H2,1-8H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t27?,34-,35-,36-/m0/s1
• InChIKey: GLFVJGFAMBXNEX-RUBKQVLZSA-N
• XLogP: 6.47
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	6.47
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-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155068729) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)[C@@H](NC(=O)OCC)C(C)C)C(C)c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GLFVJGFAMBXNEX-RUBKQVLZSA-N. The full InChI is InChI=1S/C42H54N8O6/c1-9-21-49(39(51)35(25(3)4)48-42(54)56-10-2)27(7)37-44-31-20-17-29(23-32(31)45-37)14-13-28-15-18-30(19-16-28)33-24-43-38(46-33)34-12-11-22-50(34)40(52)36(26(5)6)47-41(53)55-8/h15-20,23-27,34-36H,9-12,21-22H2,1-8H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t27?,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 766.94 g/mol, XLogP of 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155068729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).