methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50N8O6 — CID 131967381

About methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131967381) has the molecular formula C42H50N8O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967381
• Molecular Formula: C42H50N8O6
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.39
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5CC6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C42H50N8O6/c1-22(2)35(47-41(53)55-6)39(51)49-21-24(5)14-33(49)37-44-20-31(46-37)28-12-11-26-15-25(8-10-27(26)16-28)9-13-30-19-43-38(45-30)34-18-29-17-32(29)50(34)40(52)36(23(3)4)48-42(54)56-7/h8,10-12,15-16,19-20,22-24,29,32-36H,14,17-18,21H2,1-7H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t24-,29?,32+,33-,34-,35-,36-/m0/s1
• InChIKey: HSROEIPCSFUSEM-PIERWSLCSA-N
• XLogP: 5.69
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	5.69
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,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131967381) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5CC6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HSROEIPCSFUSEM-PIERWSLCSA-N. The full InChI is InChI=1S/C42H50N8O6/c1-22(2)35(47-41(53)55-6)39(51)49-21-24(5)14-33(49)37-44-20-31(46-37)28-12-11-26-15-25(8-10-27(26)16-28)9-13-30-19-43-38(45-30)34-18-29-17-32(29)50(34)40(52)36(23(3)4)48-42(54)56-7/h8,10-12,15-16,19-20,22-24,29,32-36H,14,17-18,21H2,1-7H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t24-,29?,32+,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 762.91 g/mol, XLogP of 5.69, 9 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,4S)-2-[5-[6-[2-[2-[(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).