methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H53ClN8O6 — CID 163855431

About methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163855431) has the molecular formula C46H53ClN8O6 and a molecular weight of 849.43 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163855431
• Molecular Formula: C46H53ClN8O6
• Molecular Weight: 849.43 g/mol
• Exact Mass: 848.38
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2[C@H](C)[C@@H]2C[C@H]1c1nc(-c2ccc3cc(-c4ccc5nc([C@@H]6C[C@H]7[C@@H](C)[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C46H53ClN8O6/c1-20(2)35(51-45(58)60-7)43(56)54-33(18-29-22(5)38(29)54)41-48-31-14-13-27(17-32(31)49-41)25-9-10-26-16-28(12-11-24(26)15-25)37-40(47)53-42(50-37)34-19-30-23(6)39(30)55(34)44(57)36(21(3)4)52-46(59)61-8/h9-17,20-23,29-30,33-36,38-39H,18-19H2,1-8H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t22-,23-,29+,30+,33+,34+,35+,36+,38-,39-/m1/s1
• InChIKey: OXWKJEWVUOLBSM-AFADBFTGSA-N
• XLogP: 8.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.43
LogP ≤ 5	8.00
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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163855431) is methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2[C@H](C)[C@@H]2C[C@H]1c1nc(-c2ccc3cc(-c4ccc5nc([C@@H]6C[C@H]7[C@@H](C)[C@H]7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc3c2)c(Cl)[nH]1)C(C)C.

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

The InChIKey is OXWKJEWVUOLBSM-AFADBFTGSA-N. The full InChI is InChI=1S/C46H53ClN8O6/c1-20(2)35(51-45(58)60-7)43(56)54-33(18-29-22(5)38(29)54)41-48-31-14-13-27(17-32(31)49-41)25-9-10-26-16-28(12-11-24(26)15-25)37-40(47)53-42(50-37)34-19-30-23(6)39(30)55(34)44(57)36(21(3)4)52-46(59)61-8/h9-17,20-23,29-30,33-36,38-39H,18-19H2,1-8H3,(H,48,49)(H,50,53)(H,51,58)(H,52,59)/t22-,23-,29+,30+,33+,34+,35+,36+,38-,39-/m1/s1.

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

methyl N-[(2S)-1-[(1R,3S,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.43 g/mol, XLogP of 8.00, 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,5S,6R)-3-[5-chloro-4-[6-[2-[(1R,3S,5S,6R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163855431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).