1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C30H39ClN2O7 — CID 56672281

About 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 56672281) has the molecular formula C30H39ClN2O7 and a molecular weight of 575.10 g/mol. Its IUPAC name is 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• PubChem CID: 56672281
• Molecular Formula: C30H39ClN2O7
• Molecular Weight: 575.10 g/mol
• Exact Mass: 574.24
• IUPAC Name: 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
• SMILES: COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)11-10-25(34)32-14-12-19(13-15-32)29(37)38)27-22(16-20(31)17-24(27)40-5)28(36)21-8-6-7-9-23(21)39-4/h6-9,16-17,19,28,36H,10-15,18H2,1-5H3,(H,37,38)/t28-/m0/s1
• InChIKey: KVAWJUCKXMFOKN-NDEPHWFRSA-N
• XLogP: 4.92
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.10
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 56672281) is 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is COc1ccccc1[C@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

The InChIKey is KVAWJUCKXMFOKN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39ClN2O7/c1-30(2,3)18-33(26(35)11-10-25(34)32-14-12-19(13-15-32)29(37)38)27-22(16-20(31)17-24(27)40-5)28(36)21-8-6-7-9-23(21)39-4/h6-9,16-17,19,28,36H,10-15,18H2,1-5H3,(H,37,38)/t28-/m0/s1.

What are the key properties of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 575.10 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56672281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).