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

C36H48N6O7 — CID 67321574

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

(3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67321574) has the molecular formula C36H48N6O7 and a molecular weight of 676.82 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 67321574
• Molecular Formula: C36H48N6O7
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.36
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• SMILES: COc1cccc(OCc2c(C(=O)N(CC(C)C)[C@H]3C[C@@H](C(=O)N4CCOCC4)CN(C(=O)O)C3C(C)(C)C)nnn2-c2ccccc2)c1
• InChI: InChI=1S/C36H48N6O7/c1-24(2)21-40(29-19-25(33(43)39-15-17-48-18-16-39)22-41(35(45)46)32(29)36(3,4)5)34(44)31-30(23-49-28-14-10-13-27(20-28)47-6)42(38-37-31)26-11-8-7-9-12-26/h7-14,20,24-25,29,32H,15-19,21-23H2,1-6H3,(H,45,46)/t25-,29+,32?/m1/s1
• InChIKey: OTZSSYGFOGGSOH-IRDKGNPYSA-N
• XLogP: 4.60
• TPSA: 139.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67321574) is (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COc1cccc(OCc2c(C(=O)N(CC(C)C)[C@H]3C[C@@H](C(=O)N4CCOCC4)CN(C(=O)O)C3C(C)(C)C)nnn2-c2ccccc2)c1.

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

The InChIKey is OTZSSYGFOGGSOH-IRDKGNPYSA-N. The full InChI is InChI=1S/C36H48N6O7/c1-24(2)21-40(29-19-25(33(43)39-15-17-48-18-16-39)22-41(35(45)46)32(29)36(3,4)5)34(44)31-30(23-49-28-14-10-13-27(20-28)47-6)42(38-37-31)26-11-8-7-9-12-26/h7-14,20,24-25,29,32H,15-19,21-23H2,1-6H3,(H,45,46)/t25-,29+,32?/m1/s1.

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

(3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 676.82 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).