methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H56N8O7 — CID 131967646

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 131967646) has the molecular formula C48H56N8O7 and a molecular weight of 857.02 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 131967646
• Molecular Formula: C48H56N8O7
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.43
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H56N8O7/c1-26(2)41(53-47(59)61-4)45(57)55-25-27(3)18-39(55)43-49-24-37(52-43)34-13-12-32-19-31(10-11-33(32)20-34)28-6-8-29(9-7-28)36-23-50-44(51-36)40-22-35-21-38(35)56(40)46(58)42(54-48(60)62-5)30-14-16-63-17-15-30/h6-13,19-20,23-24,26-27,30,35,38-42H,14-18,21-22,25H2,1-5H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t27-,35-,38-,39+,40+,41+,42+/m1/s1
• InChIKey: FTXBQEABVHLTAH-SXGJMECWSA-N
• XLogP: 7.39
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 131967646) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is FTXBQEABVHLTAH-SXGJMECWSA-N. The full InChI is InChI=1S/C48H56N8O7/c1-26(2)41(53-47(59)61-4)45(57)55-25-27(3)18-39(55)43-49-24-37(52-43)34-13-12-32-19-31(10-11-33(32)20-34)28-6-8-29(9-7-28)36-23-50-44(51-36)40-22-35-21-38(35)56(40)46(58)42(54-48(60)62-5)30-14-16-63-17-15-30/h6-13,19-20,23-24,26-27,30,35,38-42H,14-18,21-22,25H2,1-5H3,(H,49,52)(H,50,51)(H,53,59)(H,54,60)/t27-,35-,38-,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 857.02 g/mol, XLogP of 7.39, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 131967646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).