methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H50N8O6S — CID 130415182

About methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130415182) has the molecular formula C45H50N8O6S and a molecular weight of 831.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130415182
• Molecular Formula: C45H50N8O6S
• Molecular Weight: 831.01 g/mol
• Exact Mass: 830.36
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)CCCS(C)(=O)=O)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C45H50N8O6S/c1-27(2)40(51-44(56)59-3)43(55)53-26-45(15-16-45)21-38(53)42-48-24-36(50-42)34-14-13-32-19-31(11-12-33(32)20-34)29-7-9-30(10-8-29)35-23-47-41(49-35)37-18-28(22-46)25-52(37)39(54)6-5-17-60(4,57)58/h7-14,19-20,23-24,27-28,37-38,40H,5-6,15-18,21,25-26H2,1-4H3,(H,47,49)(H,48,50)(H,51,56)/t28-,37+,38+,40+/m1/s1
• InChIKey: YCBNZJXFZJLPJI-GSZQJHMASA-N
• XLogP: 6.96
• TPSA: 194.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.01
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130415182) is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)CCCS(C)(=O)=O)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YCBNZJXFZJLPJI-GSZQJHMASA-N. The full InChI is InChI=1S/C45H50N8O6S/c1-27(2)40(51-44(56)59-3)43(55)53-26-45(15-16-45)21-38(53)42-48-24-36(50-42)34-14-13-32-19-31(11-12-33(32)20-34)29-7-9-30(10-8-29)35-23-47-41(49-35)37-18-28(22-46)25-52(37)39(54)6-5-17-60(4,57)58/h7-14,19-20,23-24,27-28,37-38,40H,5-6,15-18,21,25-26H2,1-4H3,(H,47,49)(H,48,50)(H,51,56)/t28-,37+,38+,40+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 831.01 g/mol, XLogP of 6.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(2S,4S)-4-cyano-1-(4-methylsulfonylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130415182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).