[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate

C48H52N8O6 — CID 59610595

About [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate

[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate (PubChem CID 59610595) has the molecular formula C48H52N8O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate
• PubChem CID: 59610595
• Molecular Formula: C48H52N8O6
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.40
• IUPAC Name: [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](OC(=O)N(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H52N8O6/c1-29(2)41(53-47(59)61-5)45(57)55-23-9-13-39(55)43-50-28-38(52-43)36-22-21-34-25-33(19-20-35(34)26-36)30-15-17-31(18-16-30)37-27-49-44(51-37)40-14-10-24-56(40)46(58)42(62-48(60)54(3)4)32-11-7-6-8-12-32/h6-8,11-12,15-22,25-29,39-42H,9-10,13-14,23-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)/t39-,40-,41-,42-/m0/s1
• InChIKey: WNLBPSXAGVZBCH-IWWWZYECSA-N
• XLogP: 8.43
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate?

The IUPAC name of [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate (CID 59610595) is [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate.

What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate?

The canonical SMILES for [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](OC(=O)N(C)C)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate?

The InChIKey is WNLBPSXAGVZBCH-IWWWZYECSA-N. The full InChI is InChI=1S/C48H52N8O6/c1-29(2)41(53-47(59)61-5)45(57)55-23-9-13-39(55)43-50-28-38(52-43)36-22-21-34-25-33(19-20-35(34)26-36)30-15-17-31(18-16-30)37-27-49-44(51-37)40-14-10-24-56(40)46(58)42(62-48(60)54(3)4)32-11-7-6-8-12-32/h6-8,11-12,15-22,25-29,39-42H,9-10,13-14,23-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)/t39-,40-,41-,42-/m0/s1.

What are the key properties of [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate?

[(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate has a molecular weight of 836.99 g/mol, XLogP of 8.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 59610595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).