methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C48H58N8O6 — CID 121257235

About methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 121257235) has the molecular formula C48H58N8O6 and a molecular weight of 843.04 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 121257235
• Molecular Formula: C48H58N8O6
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.45
• IUPAC Name: methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NCC(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]5)ccc4c3)cc2)N1)C1CCC1
• InChI: InChI=1S/C48H58N8O6/c1-27-19-39(55(25-27)45(57)41(31-7-5-8-31)53-47(59)61-3)43-49-23-37(51-43)30-13-11-29(12-14-30)33-15-16-35-22-36(18-17-34(35)21-33)38-24-50-44(52-38)40-20-28(2)26-56(40)46(58)42(32-9-6-10-32)54-48(60)62-4/h11-18,21-22,24,27-28,31-32,37,39-42H,5-10,19-20,23,25-26H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t27-,28-,37?,39-,40-,41-,42-/m0/s1
• InChIKey: KNOVNLLIYQQZPD-SWQAWPQASA-N
• XLogP: 7.14
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 121257235) is methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NCC(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C6CCC6)[nH]5)ccc4c3)cc2)N1)C1CCC1.

What is the InChIKey of methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is KNOVNLLIYQQZPD-SWQAWPQASA-N. The full InChI is InChI=1S/C48H58N8O6/c1-27-19-39(55(25-27)45(57)41(31-7-5-8-31)53-47(59)61-3)43-49-23-37(51-43)30-13-11-29(12-14-30)33-15-16-35-22-36(18-17-34(35)21-33)38-24-50-44(52-38)40-20-28(2)26-56(40)46(58)42(32-9-6-10-32)54-48(60)62-4/h11-18,21-22,24,27-28,31-32,37,39-42H,5-10,19-20,23,25-26H2,1-4H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t27-,28-,37?,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 843.04 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-cyclobutyl-2-[(2S,4S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-cyclobutyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 121257235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).