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

C33H43ClN4O4 — CID 163663186

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

1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid (PubChem CID 163663186) has the molecular formula C33H43ClN4O4 and a molecular weight of 595.18 g/mol. Its IUPAC name is 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
• PubChem CID: 163663186
• Molecular Formula: C33H43ClN4O4
• Molecular Weight: 595.18 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
• SMILES: COCC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)c(Cl)c4)n3)cc2CC(C)(C)N)CC1
• InChI: InChI=1S/C33H43ClN4O4/c1-32(2,35)19-26-17-23(9-10-25(26)20-38-15-13-33(14-16-38,21-41-3)31(39)40)29-36-30(42-37-29)24-11-12-27(28(34)18-24)22-7-5-4-6-8-22/h9-12,17-18,22H,4-8,13-16,19-21,35H2,1-3H3,(H,39,40)
• InChIKey: IWDBCMPFVIOROU-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.18
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid (CID 163663186) is 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid is COCC1(C(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)c(Cl)c4)n3)cc2CC(C)(C)N)CC1.

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

The InChIKey is IWDBCMPFVIOROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O4/c1-32(2,35)19-26-17-23(9-10-25(26)20-38-15-13-33(14-16-38,21-41-3)31(39)40)29-36-30(42-37-29)24-11-12-27(28(34)18-24)22-7-5-4-6-8-22/h9-12,17-18,22H,4-8,13-16,19-21,35H2,1-3H3,(H,39,40).

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

1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 595.18 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2-amino-2-methylpropyl)-4-[5-(3-chloro-4-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 163663186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).