[(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

C31H36N6O5 — CID 68989270

About [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid

[(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (PubChem CID 68989270) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
• PubChem CID: 68989270
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid
• SMILES: Cc1nc2ccc(OCC[C@@H]3CNCCN3C(=O)c3ncn([C@H]4CCCC[C@@H]4NC(=O)O)c3-c3ccccc3)cc2o1
• InChI: InChI=1S/C31H36N6O5/c1-20-34-25-12-11-23(17-27(25)42-20)41-16-13-22-18-32-14-15-36(22)30(38)28-29(21-7-3-2-4-8-21)37(19-33-28)26-10-6-5-9-24(26)35-31(39)40/h2-4,7-8,11-12,17,19,22,24,26,32,35H,5-6,9-10,13-16,18H2,1H3,(H,39,40)/t22-,24+,26+/m1/s1
• InChIKey: WFXVYSAXTZKSIV-CWDLOFLHSA-N
• XLogP: 4.63
• TPSA: 134.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?

The IUPAC name of [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid (CID 68989270) is [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid.

What is the SMILES notation for [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?

The canonical SMILES for [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is Cc1nc2ccc(OCC[C@@H]3CNCCN3C(=O)c3ncn([C@H]4CCCC[C@@H]4NC(=O)O)c3-c3ccccc3)cc2o1.

What is the InChIKey of [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?

The InChIKey is WFXVYSAXTZKSIV-CWDLOFLHSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-20-34-25-12-11-23(17-27(25)42-20)41-16-13-22-18-32-14-15-36(22)30(38)28-29(21-7-3-2-4-8-21)37(19-33-28)26-10-6-5-9-24(26)35-31(39)40/h2-4,7-8,11-12,17,19,22,24,26,32,35H,5-6,9-10,13-16,18H2,1H3,(H,39,40)/t22-,24+,26+/m1/s1.

What are the key properties of [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid?

[(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid has a molecular weight of 572.67 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[4-[(2R)-2-[2-[(2-methyl-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68989270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).