methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H51N9O6 — CID 155070395

About methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155070395) has the molecular formula C46H51N9O6 and a molecular weight of 825.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155070395
• Molecular Formula: C46H51N9O6
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.40
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C46H51N9O6/c1-25(2)38(52-45(58)60-6)43(56)54-17-16-27(5)40(54)42-49-23-36(51-42)34-15-14-32-19-31(12-13-33(32)20-34)29-8-10-30(11-9-29)35-22-48-41(50-35)37-18-28(21-47)24-55(37)44(57)39(26(3)4)53-46(59)61-7/h8-15,19-20,22-23,25-26,28,37-40H,5,16-18,24H2,1-4,6-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t28-,37-,38-,39-,40-/m0/s1
• InChIKey: IWZMKDFOLWBVEJ-ZOVGLGJBSA-N
• XLogP: 7.29
• TPSA: 198.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155070395) is methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]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,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IWZMKDFOLWBVEJ-ZOVGLGJBSA-N. The full InChI is InChI=1S/C46H51N9O6/c1-25(2)38(52-45(58)60-6)43(56)54-17-16-27(5)40(54)42-49-23-36(51-42)34-15-14-32-19-31(12-13-33(32)20-34)29-8-10-30(11-9-29)35-22-48-41(50-35)37-18-28(21-47)24-55(37)44(57)39(26(3)4)53-46(59)61-7/h8-15,19-20,22-23,25-26,28,37-40H,5,16-18,24H2,1-4,6-7H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t28-,37-,38-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 825.97 g/mol, XLogP of 7.29, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-4-cyano-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155070395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).