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

C46H53N9O6 — CID 146518672

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

methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 146518672) has the molecular formula C46H53N9O6 and a molecular weight of 827.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518672
• Molecular Formula: C46H53N9O6
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.41
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(CC7)CN6C(O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C46H53N9O6/c1-6-34(52-44(58)60-4)42(56)54-24-27(21-47)17-37(54)40-48-23-36(51-40)33-14-13-31-18-30(11-12-32(31)19-33)28-7-9-29(10-8-28)35-22-49-41(50-35)38-20-46(15-16-46)25-55(38)43(57)39(26(2)3)53-45(59)61-5/h7-14,18-19,22-23,26-27,34,37-39,43,57H,6,15-17,20,24-25H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t27-,34+,37+,38+,39+,43?/m1/s1
• InChIKey: IQLUOWAMGRQLNN-OCLFYJOBSA-N
• XLogP: 7.06
• TPSA: 201.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 146518672) is methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(CC7)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,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IQLUOWAMGRQLNN-OCLFYJOBSA-N. The full InChI is InChI=1S/C46H53N9O6/c1-6-34(52-44(58)60-4)42(56)54-24-27(21-47)17-37(54)40-48-23-36(51-40)33-14-13-31-18-30(11-12-32(31)19-33)28-7-9-29(10-8-28)35-22-49-41(50-35)38-20-46(15-16-46)25-55(38)43(57)39(26(2)3)53-45(59)61-5/h7-14,18-19,22-23,26-27,34,37-39,43,57H,6,15-17,20,24-25H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t27-,34+,37+,38+,39+,43?/m1/s1.

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

methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 827.99 g/mol, XLogP of 7.06, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-[4-[2-[(6S)-5-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).