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

C46H57ClN8O6 — CID 131967360

About methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 131967360) has the molecular formula C46H57ClN8O6 and a molecular weight of 853.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 131967360
• Molecular Formula: C46H57ClN8O6
• Molecular Weight: 853.46 g/mol
• Exact Mass: 852.41
• IUPAC Name: methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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]1c1nc(-c2ccc3cc(-c4ccc5nc([C@@H]6C[C@@H](C)[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C46H57ClN8O6/c1-22(2)37(51-45(58)60-9)43(56)54-26(7)24(5)17-35(54)41-48-33-16-15-31(21-34(33)49-41)29-11-12-30-20-32(14-13-28(30)19-29)39-40(47)53-42(50-39)36-18-25(6)27(8)55(36)44(57)38(23(3)4)52-46(59)61-10/h11-16,19-27,35-38H,17-18H2,1-10H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t24-,25-,26-,27-,35+,36+,37+,38+/m1/s1
• InChIKey: CUVMZGMTOUATFN-YHEIMDCYSA-N
• XLogP: 8.78
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.46
LogP ≤ 5	8.78
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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 131967360) is methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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]1c1nc(-c2ccc3cc(-c4ccc5nc([C@@H]6C[C@@H](C)[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)c(Cl)[nH]1)C(C)C.

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

The InChIKey is CUVMZGMTOUATFN-YHEIMDCYSA-N. The full InChI is InChI=1S/C46H57ClN8O6/c1-22(2)37(51-45(58)60-9)43(56)54-26(7)24(5)17-35(54)41-48-33-16-15-31(21-34(33)49-41)29-11-12-30-20-32(14-13-28(30)19-29)39-40(47)53-42(50-39)36-18-25(6)27(8)55(36)44(57)38(23(3)4)52-46(59)61-10/h11-16,19-27,35-38H,17-18H2,1-10H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t24-,25-,26-,27-,35+,36+,37+,38+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R,3R,5S)-5-[5-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 853.46 g/mol, XLogP of 8.78, 10 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-chloro-4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131967360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).