(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid

C32H43ClN2O7 — CID 53379397

IUPAC(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H](O)c1cc(Cl)cc(OC(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C32H43ClN2O7/c1-20(2)42-26-17-22(33)16-24(30(38)23-11-7-8-12-25(23)41-6)29(26)35(19-32(3,4)5)28(37)14-13-27(36)34-15-9-10-21(18-34)31(39)40/h7-8,11-12,16-17,20-21,30,38H,9-10,13-15,18-19H2,1-6H3,(H,39,40)/t21-,30+/m0/s1
InChIKeyCLELLBMJLWSCHW-URAOTHONSA-N
MW603.16 g/mol
LogP5.70
Rot. Bonds11

About (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid

(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (PubChem CID 53379397) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
PubChem CID53379397
Molecular FormulaC32H43ClN2O7
Molecular Weight603.16 g/mol
Exact Mass602.28
IUPAC Name(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H](O)c1cc(Cl)cc(OC(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C32H43ClN2O7/c1-20(2)42-26-17-22(33)16-24(30(38)23-11-7-8-12-25(23)41-6)29(26)35(19-32(3,4)5)28(37)14-13-27(36)34-15-9-10-21(18-34)31(39)40/h7-8,11-12,16-17,20-21,30,38H,9-10,13-15,18-19H2,1-6H3,(H,39,40)/t21-,30+/m0/s1
InChIKeyCLELLBMJLWSCHW-URAOTHONSA-N
XLogP5.70
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (CID 53379397) is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The InChIKey is CLELLBMJLWSCHW-URAOTHONSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-20(2)42-26-17-22(33)16-24(30(38)23-11-7-8-12-25(23)41-6)29(26)35(19-32(3,4)5)28(37)14-13-27(36)34-15-9-10-21(18-34)31(39)40/h7-8,11-12,16-17,20-21,30,38H,9-10,13-15,18-19H2,1-6H3,(H,39,40)/t21-,30+/m0/s1.
What are the key properties of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid has a molecular weight of 603.16 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-propan-2-yloxyanilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53379397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).