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

C48H59ClN8O6 — CID 131967365

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

methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131967365) has the molecular formula C48H59ClN8O6 and a molecular weight of 879.50 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967365
• Molecular Formula: C48H59ClN8O6
• Molecular Weight: 879.50 g/mol
• Exact Mass: 878.42
• IUPAC Name: methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5nc([C@@H]6C[C@@H](C)[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Cl)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H59ClN8O6/c1-24(2)39(53-47(60)62-9)45(58)56-28(7)26(5)19-37(56)43-50-23-36(51-43)31-13-11-30(12-14-31)32-15-16-34-22-35(18-17-33(34)21-32)41-42(49)55-44(52-41)38-20-27(6)29(8)57(38)46(59)40(25(3)4)54-48(61)63-10/h11-18,21-29,37-40H,19-20H2,1-10H3,(H,50,51)(H,52,55)(H,53,60)(H,54,61)/t26-,27-,28-,29-,37+,38+,39+,40+/m1/s1
• InChIKey: VBBQJXDJCSLADB-HUEKYKCISA-N
• XLogP: 9.30
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.50
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131967365) is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5nc([C@@H]6C[C@@H](C)[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Cl)ccc4c3)cc2)[nH]1)C(C)C.

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

The InChIKey is VBBQJXDJCSLADB-HUEKYKCISA-N. The full InChI is InChI=1S/C48H59ClN8O6/c1-24(2)39(53-47(60)62-9)45(58)56-28(7)26(5)19-37(56)43-50-23-36(51-43)31-13-11-30(12-14-31)32-15-16-34-22-35(18-17-33(34)21-32)41-42(49)55-44(52-41)38-20-27(6)29(8)57(38)46(59)40(25(3)4)54-48(61)63-10/h11-18,21-29,37-40H,19-20H2,1-10H3,(H,50,51)(H,52,55)(H,53,60)(H,54,61)/t26-,27-,28-,29-,37+,38+,39+,40+/m1/s1.

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

methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 879.50 g/mol, XLogP of 9.30, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-[4-[6-[5-chloro-2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).