tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C40H52N6O4 — CID 71003910

About tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 71003910) has the molecular formula C40H52N6O4 and a molecular weight of 680.89 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 71003910
• Molecular Formula: C40H52N6O4
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.41
• IUPAC Name: tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@]6(C)CC6N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1)N(C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C40H52N6O4/c1-11-31(45(24(2)3)36(47)49-38(4,5)6)34-41-22-29(43-34)27-16-12-25(13-17-27)26-14-18-28(19-15-26)30-23-42-35(44-30)32-20-40(10)21-33(40)46(32)37(48)50-39(7,8)9/h12-19,22-24,31-33H,11,20-21H2,1-10H3,(H,41,43)(H,42,44)/t31-,32-,33?,40-/m0/s1
• InChIKey: GUKDZLZFHVBSAE-LZLFQZMPSA-N
• XLogP: 9.69
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 71003910) is tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC[C@@H](c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@]6(C)CC6N5C(=O)OC(C)(C)C)[nH]4)cc3)cc2)[nH]1)N(C(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is GUKDZLZFHVBSAE-LZLFQZMPSA-N. The full InChI is InChI=1S/C40H52N6O4/c1-11-31(45(24(2)3)36(47)49-38(4,5)6)34-41-22-29(43-34)27-16-12-25(13-17-27)26-14-18-28(19-15-26)30-23-42-35(44-30)32-20-40(10)21-33(40)46(32)37(48)50-39(7,8)9/h12-19,22-24,31-33H,11,20-21H2,1-10H3,(H,41,43)(H,42,44)/t31-,32-,33?,40-/m0/s1.

What are the key properties of tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 680.89 g/mol, XLogP of 9.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-5-methyl-3-[5-[4-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 71003910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).