(1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C40H42N6O4 — CID 66982271

About (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 66982271) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 66982271
• Molecular Formula: C40H42N6O4
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.33
• IUPAC Name: (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@H]2C[C@]2(C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)O)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C40H42N6O4/c1-38(2,3)50-37(49)46-31(17-40(5)19-33(40)46)35-42-21-29(44-35)27-13-12-25-14-24(10-11-26(25)15-27)22-6-8-23(9-7-22)28-20-41-34(43-28)30-16-39(4)18-32(39)45(30)36(47)48/h6-15,20-21,30-33H,16-19H2,1-5H3,(H,41,43)(H,42,44)(H,47,48)/t30-,31-,32-,33-,39+,40-/m0/s1
• InChIKey: FRCXBFCBWXIITF-GYIYAHKBSA-N
• XLogP: 8.95
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 66982271) is (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H]2C[C@]2(C)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@]7(C)C[C@@H]7N6C(=O)O)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is FRCXBFCBWXIITF-GYIYAHKBSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-38(2,3)50-37(49)46-31(17-40(5)19-33(40)46)35-42-21-29(44-35)27-13-12-25-14-24(10-11-26(25)15-27)22-6-8-23(9-7-22)28-20-41-34(43-28)30-16-39(4)18-32(39)45(30)36(47)48/h6-15,20-21,30-33H,16-19H2,1-5H3,(H,41,43)(H,42,44)(H,47,48)/t30-,31-,32-,33-,39+,40-/m0/s1.

What are the key properties of (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 670.81 g/mol, XLogP of 8.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-5-methyl-3-[5-[4-[6-[2-[(1S,3S,5R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 66982271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).