methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H52N8O6 — CID 122429518

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122429518) has the molecular formula C48H52N8O6 and a molecular weight of 836.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122429518
• Molecular Formula: C48H52N8O6
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.40
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5cc(-c6ccc7nc([C@@H]8C[C@H]9C[C@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)ccc5c4)cc3[nH]2)C[C@H]2C[C@H]21)C(C)C
• InChI: InChI=1S/C48H52N8O6/c1-23(2)41(53-47(59)61-5)45(57)55-37-19-31(37)21-39(55)43-49-33-13-11-29(17-35(33)51-43)27-9-7-26-16-28(10-8-25(26)15-27)30-12-14-34-36(18-30)52-44(50-34)40-22-32-20-38(32)56(40)46(58)42(24(3)4)54-48(60)62-6/h7-18,23-24,31-32,37-42H,19-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t31-,32-,37-,38-,39+,40?,41+,42+/m1/s1
• InChIKey: AIZQHSDUMKFCLN-TZQHPPAFSA-N
• XLogP: 8.01
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122429518) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4ccc5cc(-c6ccc7nc([C@@H]8C[C@H]9C[C@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)ccc5c4)cc3[nH]2)C[C@H]2C[C@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AIZQHSDUMKFCLN-TZQHPPAFSA-N. The full InChI is InChI=1S/C48H52N8O6/c1-23(2)41(53-47(59)61-5)45(57)55-37-19-31(37)21-39(55)43-49-33-13-11-29(17-35(33)51-43)27-9-7-26-16-28(10-8-25(26)15-27)30-12-14-34-36(18-30)52-44(50-34)40-22-32-20-38(32)56(40)46(58)42(24(3)4)54-48(60)62-6/h7-18,23-24,31-32,37-42H,19-22H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t31-,32-,37-,38-,39+,40?,41+,42+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 8.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[6-[6-[2-[(1R,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122429518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).