[(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H46N8O6 — CID 118495883

About [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118495883) has the molecular formula C41H46N8O6 and a molecular weight of 746.87 g/mol. Its IUPAC name is [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 118495883
• Molecular Formula: C41H46N8O6
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.35
• IUPAC Name: [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)[C@@]12C[C@H]1C[C@@H](c1ncc(C#Cc3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)ccc4c3)[nH]1)N2)C(C)C
• InChI: InChI=1S/C41H46N8O6/c1-20(2)33(47-40(54)55-5)35(50)41-17-27(41)16-29(48-41)36-42-18-28(44-36)11-7-22-6-8-24-13-25(10-9-23(24)12-22)30-19-43-37(45-30)32-15-26-14-31(26)49(32)38(51)34(21(3)4)46-39(52)53/h6,8-10,12-13,18-21,26-27,29,31-34,46,48H,14-17H2,1-5H3,(H,42,44)(H,43,45)(H,47,54)(H,52,53)/t26-,27-,29+,31-,32+,33+,34+,41-/m1/s1
• InChIKey: YHLXPSXJLCHUBN-NYOVOMDXSA-N
• XLogP: 5.05
• TPSA: 194.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 118495883) is [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)[C@@]12C[C@H]1C[C@@H](c1ncc(C#Cc3ccc4cc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)ccc4c3)[nH]1)N2)C(C)C.

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

The InChIKey is YHLXPSXJLCHUBN-NYOVOMDXSA-N. The full InChI is InChI=1S/C41H46N8O6/c1-20(2)33(47-40(54)55-5)35(50)41-17-27(41)16-29(48-41)36-42-18-28(44-36)11-7-22-6-8-24-13-25(10-9-23(24)12-22)30-19-43-37(45-30)32-15-26-14-31(26)49(32)38(51)34(21(3)4)46-39(52)53/h6,8-10,12-13,18-21,26-27,29,31-34,46,48H,14-17H2,1-5H3,(H,42,44)(H,43,45)(H,47,54)(H,52,53)/t26-,27-,29+,31-,32+,33+,34+,41-/m1/s1.

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

[(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 746.87 g/mol, XLogP of 5.05, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118495883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).