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

C31H41ClN2O7 — CID 56658419

IUPAC(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C31H41ClN2O7/c1-6-41-25-17-21(32)16-23(29(37)22-11-7-8-12-24(22)40-5)28(25)34(19-31(2,3)4)27(36)14-13-26(35)33-15-9-10-20(18-33)30(38)39/h7-8,11-12,16-17,20,29,37H,6,9-10,13-15,18-19H2,1-5H3,(H,38,39)/t20-,29+/m0/s1
InChIKeyHFJSVTAXTAZKIH-AFJIDDCJSA-N
MW589.13 g/mol
LogP5.31
Rot. Bonds11

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

(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (PubChem CID 56658419) has the molecular formula C31H41ClN2O7 and a molecular weight of 589.13 g/mol. Its IUPAC name is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
PubChem CID56658419
Molecular FormulaC31H41ClN2O7
Molecular Weight589.13 g/mol
Exact Mass588.26
IUPAC Name(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C31H41ClN2O7/c1-6-41-25-17-21(32)16-23(29(37)22-11-7-8-12-24(22)40-5)28(25)34(19-31(2,3)4)27(36)14-13-26(35)33-15-9-10-20(18-33)30(38)39/h7-8,11-12,16-17,20,29,37H,6,9-10,13-15,18-19H2,1-5H3,(H,38,39)/t20-,29+/m0/s1
InChIKeyHFJSVTAXTAZKIH-AFJIDDCJSA-N
XLogP5.31
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.13
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (CID 56658419) is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)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-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The InChIKey is HFJSVTAXTAZKIH-AFJIDDCJSA-N. The full InChI is InChI=1S/C31H41ClN2O7/c1-6-41-25-17-21(32)16-23(29(37)22-11-7-8-12-24(22)40-5)28(25)34(19-31(2,3)4)27(36)14-13-26(35)33-15-9-10-20(18-33)30(38)39/h7-8,11-12,16-17,20,29,37H,6,9-10,13-15,18-19H2,1-5H3,(H,38,39)/t20-,29+/m0/s1.
What are the key properties of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid has a molecular weight of 589.13 g/mol, XLogP of 5.31, 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-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56658419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).