1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

C37H45ClN4O4 — CID 123274918

About 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 123274918) has the molecular formula C37H45ClN4O4 and a molecular weight of 645.24 g/mol. Its IUPAC name is 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• PubChem CID: 123274918
• Molecular Formula: C37H45ClN4O4
• Molecular Weight: 645.24 g/mol
• Exact Mass: 644.31
• IUPAC Name: 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(C(CC(C)(C)N)N4CCC(CCOc5ccccc5)(C(=O)O)CC4)cc3)no2)cc1Cl
• InChI: InChI=1S/C37H45ClN4O4/c1-25(2)22-28-14-15-29(23-31(28)38)34-40-33(41-46-34)27-12-10-26(11-13-27)32(24-36(3,4)39)42-19-16-37(17-20-42,35(43)44)18-21-45-30-8-6-5-7-9-30/h5-15,23,25,32H,16-22,24,39H2,1-4H3,(H,43,44)
• InChIKey: BUWSRCKVICCKGM-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.24
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 123274918) is 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(C(CC(C)(C)N)N4CCC(CCOc5ccccc5)(C(=O)O)CC4)cc3)no2)cc1Cl.

What is the InChIKey of 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid?

The InChIKey is BUWSRCKVICCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O4/c1-25(2)22-28-14-15-29(23-31(28)38)34-40-33(41-46-34)27-12-10-26(11-13-27)32(24-36(3,4)39)42-19-16-37(17-20-42,35(43)44)18-21-45-30-8-6-5-7-9-30/h5-15,23,25,32H,16-22,24,39H2,1-4H3,(H,43,44).

What are the key properties of 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid?

1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 645.24 g/mol, XLogP of 8.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-1-[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methylbutyl]-4-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 123274918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).