4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid

C31H40N6O5 — CID 178151501

About 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 178151501) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
• PubChem CID: 178151501
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
• SMILES: Cc1nc(-c2cc(C(=O)O)c(C)cc2O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)n[nH]1
• InChI: InChI=1S/C31H40N6O5/c1-18-13-26(24(14-23(18)29(38)39)28-33-20(3)34-35-28)41-27(25-10-9-22(15-32-25)21-7-8-21)17-36-11-12-37(19(2)16-36)30(40)42-31(4,5)6/h9-10,13-15,19,21,27H,7-8,11-12,16-17H2,1-6H3,(H,38,39)(H,33,34,35)/t19-,27-/m1/s1
• InChIKey: UZCAVRJTXRQLJQ-XHCCPWGMSA-N
• XLogP: 5.12
• TPSA: 133.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?

The IUPAC name of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid (CID 178151501) is 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid.

What is the SMILES notation for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?

The canonical SMILES for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid is Cc1nc(-c2cc(C(=O)O)c(C)cc2O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(C3CC3)cn2)n[nH]1.

What is the InChIKey of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?

The InChIKey is UZCAVRJTXRQLJQ-XHCCPWGMSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-18-13-26(24(14-23(18)29(38)39)28-33-20(3)34-35-28)41-27(25-10-9-22(15-32-25)21-7-8-21)17-36-11-12-37(19(2)16-36)30(40)42-31(4,5)6/h9-10,13-15,19,21,27H,7-8,11-12,16-17H2,1-6H3,(H,38,39)(H,33,34,35)/t19-,27-/m1/s1.

What are the key properties of 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?

4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 576.70 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 178151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).