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

C31H41ClN2O7 — CID 56665379

IUPAC1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C31H41ClN2O7/c1-6-41-25-18-21(32)17-23(29(37)22-9-7-8-10-24(22)40-5)28(25)34(19-31(2,3)4)27(36)12-11-26(35)33-15-13-20(14-16-33)30(38)39/h7-10,17-18,20,29,37H,6,11-16,19H2,1-5H3,(H,38,39)/t29-/m1/s1
InChIKeyOMUCCFWFAYQSKF-GDLZYMKVSA-N
MW589.13 g/mol
LogP5.31
Rot. Bonds11

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

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 56665379) has the molecular formula C31H41ClN2O7 and a molecular weight of 589.13 g/mol. Its IUPAC name is 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
PubChem CID56665379
Molecular FormulaC31H41ClN2O7
Molecular Weight589.13 g/mol
Exact Mass588.26
IUPAC Name1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C31H41ClN2O7/c1-6-41-25-18-21(32)17-23(29(37)22-9-7-8-10-24(22)40-5)28(25)34(19-31(2,3)4)27(36)12-11-26(35)33-15-13-20(14-16-33)30(38)39/h7-10,17-18,20,29,37H,6,11-16,19H2,1-5H3,(H,38,39)/t29-/m1/s1
InChIKeyOMUCCFWFAYQSKF-GDLZYMKVSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 56665379) is 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is CCOc1cc(Cl)cc([C@H](O)c2ccccc2OC)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-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The InChIKey is OMUCCFWFAYQSKF-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H41ClN2O7/c1-6-41-25-18-21(32)17-23(29(37)22-9-7-8-10-24(22)40-5)28(25)34(19-31(2,3)4)27(36)12-11-26(35)33-15-13-20(14-16-33)30(38)39/h7-10,17-18,20,29,37H,6,11-16,19H2,1-5H3,(H,38,39)/t29-/m1/s1.
What are the key properties of 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-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 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-ethoxy-6-[(S)-hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56665379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).