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

C46H46N8O4 — CID 67681893

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67681893) has the molecular formula C46H46N8O4 and a molecular weight of 774.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67681893
• Molecular Formula: C46H46N8O4
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)Cc6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H46N8O4/c1-28(2)42(52-46(57)58-3)45(56)53-19-7-10-39(53)43-48-25-37(50-43)32-13-11-31(12-14-32)33-15-16-35-23-36(18-17-34(35)22-33)38-26-49-44(51-38)40-20-30(24-47)27-54(40)41(55)21-29-8-5-4-6-9-29/h4-6,8-9,11-18,22-23,25-26,28,30,39-40,42H,7,10,19-21,27H2,1-3H3,(H,48,50)(H,49,51)(H,52,57)/t30-,39+,40+,42+/m1/s1
• InChIKey: BRQKDMSCBOVNKA-FTSCNMTPSA-N
• XLogP: 7.99
• TPSA: 160.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67681893) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C#N)CN6C(=O)Cc6ccccc6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

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

The InChIKey is BRQKDMSCBOVNKA-FTSCNMTPSA-N. The full InChI is InChI=1S/C46H46N8O4/c1-28(2)42(52-46(57)58-3)45(56)53-19-7-10-39(53)43-48-25-37(50-43)32-13-11-31(12-14-32)33-15-16-35-23-36(18-17-34(35)22-33)38-26-49-44(51-38)40-20-30(24-47)27-54(40)41(55)21-29-8-5-4-6-9-29/h4-6,8-9,11-18,22-23,25-26,28,30,39-40,42H,7,10,19-21,27H2,1-3H3,(H,48,50)(H,49,51)(H,52,57)/t30-,39+,40+,42+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 774.93 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67681893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).