1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one

C38H42N6O2 — CID 118497643

About 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one

1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one (PubChem CID 118497643) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one
• PubChem CID: 118497643
• Molecular Formula: C38H42N6O2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.34
• IUPAC Name: 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one
• SMILES: C#Cc1c(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3C(=O)CC(C)C)[nH]2)c(-c2cnc[nH]2)cc2cc([C@@H]3C[C@H]4C[C@H]4N3C(=O)CC(C)C)ccc12
• InChI: InChI=1S/C38H42N6O2/c1-6-26-27-8-7-22(31-13-24-14-32(24)43(31)35(45)9-20(2)3)11-23(27)12-28(29-17-39-19-41-29)37(26)30-18-40-38(42-30)34-16-25-15-33(25)44(34)36(46)10-21(4)5/h1,7-8,11-12,17-21,24-25,31-34H,9-10,13-16H2,2-5H3,(H,39,41)(H,40,42)/t24-,25+,31-,32+,33+,34-/m0/s1
• InChIKey: PHIAQEVRCSNNTF-SPBOQTKTSA-N
• XLogP: 7.02
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one (CID 118497643) is 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one is C#Cc1c(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3C(=O)CC(C)C)[nH]2)c(-c2cnc[nH]2)cc2cc([C@@H]3C[C@H]4C[C@H]4N3C(=O)CC(C)C)ccc12.

What is the InChIKey of 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one?

The InChIKey is PHIAQEVRCSNNTF-SPBOQTKTSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-6-26-27-8-7-22(31-13-24-14-32(24)43(31)35(45)9-20(2)3)11-23(27)12-28(29-17-39-19-41-29)37(26)30-18-40-38(42-30)34-16-25-15-33(25)44(34)36(46)10-21(4)5/h1,7-8,11-12,17-21,24-25,31-34H,9-10,13-16H2,2-5H3,(H,39,41)(H,40,42)/t24-,25+,31-,32+,33+,34-/m0/s1.

What are the key properties of 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one?

1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one has a molecular weight of 614.79 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-3-[5-ethynyl-7-(1H-imidazol-5-yl)-6-[2-[(1R,3S,5R)-2-(3-methylbutanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 118497643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).