(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

C26H32ClN3O6 — CID 67062234

IUPAC(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32ClN3O6/c1-28-10-7-19(14-23(28)31)26(35)9-11-29(25(33)34)16-21(26)24(32)30(20-4-5-20)15-18-13-17(8-12-36-2)3-6-22(18)27/h3,6-7,10,13-14,20-21,35H,4-5,8-9,11-12,15-16H2,1-2H3,(H,33,34)/t21-,26+/m1/s1
InChIKeyOHHVWENXAJPVIL-RLWLMLJZSA-N
MW518.01 g/mol
LogP2.61
Rot. Bonds8

About (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 67062234) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
PubChem CID67062234
Molecular FormulaC26H32ClN3O6
Molecular Weight518.01 g/mol
Exact Mass517.20
IUPAC Name(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32ClN3O6/c1-28-10-7-19(14-23(28)31)26(35)9-11-29(25(33)34)16-21(26)24(32)30(20-4-5-20)15-18-13-17(8-12-36-2)3-6-22(18)27/h3,6-7,10,13-14,20-21,35H,4-5,8-9,11-12,15-16H2,1-2H3,(H,33,34)/t21-,26+/m1/s1
InChIKeyOHHVWENXAJPVIL-RLWLMLJZSA-N
XLogP2.61
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (CID 67062234) is (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is OHHVWENXAJPVIL-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H32ClN3O6/c1-28-10-7-19(14-23(28)31)26(35)9-11-29(25(33)34)16-21(26)24(32)30(20-4-5-20)15-18-13-17(8-12-36-2)3-6-22(18)27/h3,6-7,10,13-14,20-21,35H,4-5,8-9,11-12,15-16H2,1-2H3,(H,33,34)/t21-,26+/m1/s1.
What are the key properties of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 518.01 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67062234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).