4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C36H40N4O6 — CID 70819347

About 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 70819347) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 70819347
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)cnn1C)c1ccccc1
• InChI: InChI=1S/C36H40N4O6/c1-24(25-9-7-6-8-10-25)45-33(43)38-31-30(23-37-39(31)5)28-13-11-26(12-14-28)27-15-17-29(18-16-27)36(32(41)42)19-21-40(22-20-36)34(44)46-35(2,3)4/h6-18,23-24H,19-22H2,1-5H3,(H,38,43)(H,41,42)/t24-/m1/s1
• InChIKey: LCAJYQGVRXEPNW-XMMPIXPASA-N
• XLogP: 7.42
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 70819347) is 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)cnn1C)c1ccccc1.

What is the InChIKey of 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is LCAJYQGVRXEPNW-XMMPIXPASA-N. The full InChI is InChI=1S/C36H40N4O6/c1-24(25-9-7-6-8-10-25)45-33(43)38-31-30(23-37-39(31)5)28-13-11-26(12-14-28)27-15-17-29(18-16-27)36(32(41)42)19-21-40(22-20-36)34(44)46-35(2,3)4/h6-18,23-24H,19-22H2,1-5H3,(H,38,43)(H,41,42)/t24-/m1/s1.

What are the key properties of 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 624.74 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70819347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).