2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid

C30H37N5O4 — CID 175499794

About 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid

2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid (PubChem CID 175499794) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid
• PubChem CID: 175499794
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid
• SMILES: Cc1cc(-c2ccncc2C2CCCN(C(=O)O)C2C(C)(C)C)ccc1CNC(=O)c1noc(C2(C)CC2)n1
• InChI: InChI=1S/C30H37N5O4/c1-18-15-19(8-9-20(18)16-32-26(36)25-33-27(39-34-25)30(5)11-12-30)21-10-13-31-17-23(21)22-7-6-14-35(28(37)38)24(22)29(2,3)4/h8-10,13,15,17,22,24H,6-7,11-12,14,16H2,1-5H3,(H,32,36)(H,37,38)
• InChIKey: OTXZDZQWEJNFGG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid (CID 175499794) is 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid is Cc1cc(-c2ccncc2C2CCCN(C(=O)O)C2C(C)(C)C)ccc1CNC(=O)c1noc(C2(C)CC2)n1.

What is the InChIKey of 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid?

The InChIKey is OTXZDZQWEJNFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-18-15-19(8-9-20(18)16-32-26(36)25-33-27(39-34-25)30(5)11-12-30)21-10-13-31-17-23(21)22-7-6-14-35(28(37)38)24(22)29(2,3)4/h8-10,13,15,17,22,24H,6-7,11-12,14,16H2,1-5H3,(H,32,36)(H,37,38).

What are the key properties of 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid?

2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175499794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).