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

C34H47ClN2O8 — CID 56661901

IUPAC(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCC(C)(C)O)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C34H47ClN2O8/c1-33(2,3)21-37(29(39)14-13-28(38)36-16-9-10-22(20-36)32(41)42)30-25(31(40)24-11-7-8-12-26(24)44-6)18-23(35)19-27(30)45-17-15-34(4,5)43/h7-8,11-12,18-19,22,31,40,43H,9-10,13-17,20-21H2,1-6H3,(H,41,42)/t22-,31+/m0/s1
InChIKeyFQINGGJEAGSQPJ-WKRVVKTRSA-N
MW647.21 g/mol
LogP5.45
Rot. Bonds13

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

(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (PubChem CID 56661901) has the molecular formula C34H47ClN2O8 and a molecular weight of 647.21 g/mol. Its IUPAC name is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-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-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
PubChem CID56661901
Molecular FormulaC34H47ClN2O8
Molecular Weight647.21 g/mol
Exact Mass646.30
IUPAC Name(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCC(C)(C)O)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C34H47ClN2O8/c1-33(2,3)21-37(29(39)14-13-28(38)36-16-9-10-22(20-36)32(41)42)30-25(31(40)24-11-7-8-12-26(24)44-6)18-23(35)19-27(30)45-17-15-34(4,5)43/h7-8,11-12,18-19,22,31,40,43H,9-10,13-17,20-21H2,1-6H3,(H,41,42)/t22-,31+/m0/s1
InChIKeyFQINGGJEAGSQPJ-WKRVVKTRSA-N
XLogP5.45
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.21
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(R)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 56672281
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 56675542
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[hydroxy-(2-methoxyphenyl)methyl]anilino]-4-oxobutanoyl]piperidine-3-carboxylate
CID 53326299
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53319688
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 51519873
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[2-(2-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001774

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-(3-hydroxy-3-methylbutoxy)anilino]-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-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid (CID 56661901) is (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-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-(3-hydroxy-3-methylbutoxy)anilino]-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-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCC(C)(C)O)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-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
The InChIKey is FQINGGJEAGSQPJ-WKRVVKTRSA-N. The full InChI is InChI=1S/C34H47ClN2O8/c1-33(2,3)21-37(29(39)14-13-28(38)36-16-9-10-22(20-36)32(41)42)30-25(31(40)24-11-7-8-12-26(24)44-6)18-23(35)19-27(30)45-17-15-34(4,5)43/h7-8,11-12,18-19,22,31,40,43H,9-10,13-17,20-21H2,1-6H3,(H,41,42)/t22-,31+/m0/s1.
What are the key properties of (3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid has a molecular weight of 647.21 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-hydroxy-3-methylbutoxy)anilino]-4-oxobutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56661901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).