(6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide

C37H45N7O3 — CID 142004926

About (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide

(6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide (PubChem CID 142004926) has the molecular formula C37H45N7O3 and a molecular weight of 635.81 g/mol. Its IUPAC name is (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide.

Molecular Properties

• Compound Name: (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide
• PubChem CID: 142004926
• Molecular Formula: C37H45N7O3
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.36
• IUPAC Name: (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide
• SMILES: CC(=O)Nc1ccc(CN2CCC3(C(=O)NC4CCCCC4)CC3[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1
• InChI: InChI=1S/C37H45N7O3/c1-26(45)41-31-13-11-28(12-14-31)22-43-18-16-37(36(47)42-30-5-3-2-4-6-30)19-34(37)33(24-43)35(46)40-17-15-32-21-39-25-44(32)23-29-9-7-27(20-38)8-10-29/h7-14,21,25,30,33-34H,2-6,15-19,22-24H2,1H3,(H,40,46)(H,41,45)(H,42,47)/t33-,34?,37?/m0/s1
• InChIKey: HPYWVQIFHSNOOC-PTRONQOLSA-N
• XLogP: 4.40
• TPSA: 132.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide?

The IUPAC name of (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide (CID 142004926) is (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide.

What is the SMILES notation for (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide?

The canonical SMILES for (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide is CC(=O)Nc1ccc(CN2CCC3(C(=O)NC4CCCCC4)CC3[C@@H](C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)cc1.

What is the InChIKey of (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide?

The InChIKey is HPYWVQIFHSNOOC-PTRONQOLSA-N. The full InChI is InChI=1S/C37H45N7O3/c1-26(45)41-31-13-11-28(12-14-31)22-43-18-16-37(36(47)42-30-5-3-2-4-6-30)19-34(37)33(24-43)35(46)40-17-15-32-21-39-25-44(32)23-29-9-7-27(20-38)8-10-29/h7-14,21,25,30,33-34H,2-6,15-19,22-24H2,1H3,(H,40,46)(H,41,45)(H,42,47)/t33-,34?,37?/m0/s1.

What are the key properties of (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide?

(6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide has a molecular weight of 635.81 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide is sourced from PubChem (CID 142004926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).