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

C48H57N9O6 — CID 67522612

About methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67522612) has the molecular formula C48H57N9O6 and a molecular weight of 856.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67522612
• Molecular Formula: C48H57N9O6
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.44
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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]1C1=NCC(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)ccc4c3)cc2)N1)C(C)C
• InChI: InChI=1S/C48H57N9O6/c1-27(2)39(54-45(60)62-6)43(58)57-26-48(16-17-48)21-38(57)42-51-23-35(52-42)30-10-8-29(9-11-30)31-12-13-33-20-34(15-14-32(33)19-31)36-24-50-41(53-36)37-18-28(22-49)25-56(37)44(59)40(47(3,4)5)55-46(61)63-7/h8-15,19-20,24,27-28,35,37-40H,16-18,21,23,25-26H2,1-7H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t28-,35?,37+,38+,39+,40-/m1/s1
• InChIKey: NLDFNXUXDSBJCL-LBWPOMRPSA-N
• XLogP: 6.89
• TPSA: 194.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67522612) is methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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]1C1=NCC(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)ccc4c3)cc2)N1)C(C)C.

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

The InChIKey is NLDFNXUXDSBJCL-LBWPOMRPSA-N. The full InChI is InChI=1S/C48H57N9O6/c1-27(2)39(54-45(60)62-6)43(58)57-26-48(16-17-48)21-38(57)42-51-23-35(52-42)30-10-8-29(9-11-30)31-12-13-33-20-34(15-14-32(33)19-31)36-24-50-41(53-36)37-18-28(22-49)25-56(37)44(59)40(47(3,4)5)55-46(61)63-7/h8-15,19-20,24,27-28,35,37-40H,16-18,21,23,25-26H2,1-7H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t28-,35?,37+,38+,39+,40-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-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-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 856.04 g/mol, XLogP of 6.89, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67522612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).