methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H51N7O6 — CID 52911999

About methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 52911999) has the molecular formula C42H51N7O6 and a molecular weight of 749.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 52911999
• Molecular Formula: C42H51N7O6
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.39
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H51N7O6/c1-23(2)35(48-41(52)54-5)37(50)28-9-7-10-29(28)39-44-32-20-17-26(21-33(32)45-39)14-13-25-15-18-27(19-16-25)34-22-43-38(46-34)30-11-8-12-31(30)47-40(51)36(24(3)4)49-42(53)55-6/h15-24,28-31,35-36H,7-12H2,1-6H3,(H,43,46)(H,44,45)(H,47,51)(H,48,52)(H,49,53)/t28?,29-,30+,31+,35+,36+/m1/s1
• InChIKey: PLJJEKVNTMFDKD-CFIBIYQHSA-N
• XLogP: 6.32
• TPSA: 180.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
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-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 52911999) is methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCC5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PLJJEKVNTMFDKD-CFIBIYQHSA-N. The full InChI is InChI=1S/C42H51N7O6/c1-23(2)35(48-41(52)54-5)37(50)28-9-7-10-29(28)39-44-32-20-17-26(21-33(32)45-39)14-13-25-15-18-27(19-16-25)34-22-43-38(46-34)30-11-8-12-31(30)47-40(51)36(24(3)4)49-42(53)55-6/h15-24,28-31,35-36H,7-12H2,1-6H3,(H,43,46)(H,44,45)(H,47,51)(H,48,52)(H,49,53)/t28?,29-,30+,31+,35+,36+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 749.91 g/mol, XLogP of 6.32, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[6-[2-[4-[2-[(1S,2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]cyclopentyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 52911999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).