(3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C27H36N6O5 — CID 70872148

About (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 70872148) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 70872148
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• SMILES: CC(C)CN(C(=O)c1nnn(-c2ccccc2)c1C1CC1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1
• InChI: InChI=1S/C27H36N6O5/c1-18(2)15-32(22-14-20(16-31(17-22)27(36)37)25(34)30-10-12-38-13-11-30)26(35)23-24(19-8-9-19)33(29-28-23)21-6-4-3-5-7-21/h3-7,18-20,22H,8-17H2,1-2H3,(H,36,37)/t20-,22+/m1/s1
• InChIKey: PUUIZMFKKCMDNC-IRLDBZIGSA-N
• XLogP: 2.47
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 70872148) is (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is CC(C)CN(C(=O)c1nnn(-c2ccccc2)c1C1CC1)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1.

What is the InChIKey of (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The InChIKey is PUUIZMFKKCMDNC-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-18(2)15-32(22-14-20(16-31(17-22)27(36)37)25(34)30-10-12-38-13-11-30)26(35)23-24(19-8-9-19)33(29-28-23)21-6-4-3-5-7-21/h3-7,18-20,22H,8-17H2,1-2H3,(H,36,37)/t20-,22+/m1/s1.

What are the key properties of (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

(3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[(5-cyclopropyl-1-phenyltriazole-4-carbonyl)-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 70872148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).