tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C38H41N5O2 — CID 58451475

About tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58451475) has the molecular formula C38H41N5O2 and a molecular weight of 599.78 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 58451475
• Molecular Formula: C38H41N5O2
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.33
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: Cc1cc(-c2cnc(C3C[C@@H]4C[C@@H]4C3)[nH]2)ccc1C#Cc1ccc(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)[nH]2)cc1C
• InChI: InChI=1S/C38H41N5O2/c1-21-12-25(31-19-39-35(41-31)30-15-27-14-28(27)16-30)10-8-23(21)6-7-24-9-11-26(13-22(24)2)32-20-40-36(42-32)34-18-29-17-33(29)43(34)37(44)45-38(3,4)5/h8-13,19-20,27-30,33-34H,14-18H2,1-5H3,(H,39,41)(H,40,42)/t27-,28+,29-,30?,33-,34+/m1/s1
• InChIKey: NSMWKGFEYOWRJN-ZQZHVGTOSA-N
• XLogP: 8.07
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	8.07
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 tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58451475) is tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is Cc1cc(-c2cnc(C3C[C@@H]4C[C@@H]4C3)[nH]2)ccc1C#Cc1ccc(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3C(=O)OC(C)(C)C)[nH]2)cc1C.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is NSMWKGFEYOWRJN-ZQZHVGTOSA-N. The full InChI is InChI=1S/C38H41N5O2/c1-21-12-25(31-19-39-35(41-31)30-15-27-14-28(27)16-30)10-8-23(21)6-7-24-9-11-26(13-22(24)2)32-20-40-36(42-32)34-18-29-17-33(29)43(34)37(44)45-38(3,4)5/h8-13,19-20,27-30,33-34H,14-18H2,1-5H3,(H,39,41)(H,40,42)/t27-,28+,29-,30?,33-,34+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 599.78 g/mol, XLogP of 8.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-1H-imidazol-5-yl]-2-methylphenyl]ethynyl]-3-methylphenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58451475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).