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

C32H36ClN3O6 — CID 67062072

IUPAC(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccnc(OCc3ccccc3)c2)C2CC2)c1
InChIInChI=1S/C32H36ClN3O6/c1-41-16-12-22-7-10-28(33)24(17-22)19-36(26-8-9-26)30(37)27-20-35(31(38)39)15-13-32(27,40)25-11-14-34-29(18-25)42-21-23-5-3-2-4-6-23/h2-7,10-11,14,17-18,26-27,40H,8-9,12-13,15-16,19-21H2,1H3,(H,38,39)/t27-,32+/m1/s1
InChIKeyKGURUUUWMILCFF-ZUKKLESISA-N
MW594.11 g/mol
LogP4.88
Rot. Bonds11

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

(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 67062072) has the molecular formula C32H36ClN3O6 and a molecular weight of 594.11 g/mol. Its IUPAC name is (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid
PubChem CID67062072
Molecular FormulaC32H36ClN3O6
Molecular Weight594.11 g/mol
Exact Mass593.23
IUPAC Name(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccnc(OCc3ccccc3)c2)C2CC2)c1
InChIInChI=1S/C32H36ClN3O6/c1-41-16-12-22-7-10-28(33)24(17-22)19-36(26-8-9-26)30(37)27-20-35(31(38)39)15-13-32(27,40)25-11-14-34-29(18-25)42-21-23-5-3-2-4-6-23/h2-7,10-11,14,17-18,26-27,40H,8-9,12-13,15-16,19-21H2,1H3,(H,38,39)/t27-,32+/m1/s1
InChIKeyKGURUUUWMILCFF-ZUKKLESISA-N
XLogP4.88
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.11
LogP ≤ 54.88
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-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid (CID 67062072) is (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-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-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccnc(OCc3ccccc3)c2)C2CC2)c1.
What is the InChIKey of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is KGURUUUWMILCFF-ZUKKLESISA-N. The full InChI is InChI=1S/C32H36ClN3O6/c1-41-16-12-22-7-10-28(33)24(17-22)19-36(26-8-9-26)30(37)27-20-35(31(38)39)15-13-32(27,40)25-11-14-34-29(18-25)42-21-23-5-3-2-4-6-23/h2-7,10-11,14,17-18,26-27,40H,8-9,12-13,15-16,19-21H2,1H3,(H,38,39)/t27-,32+/m1/s1.
What are the key properties of (3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid?
(3S,4R)-3-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-4-hydroxy-4-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 594.11 g/mol, XLogP of 4.88, 11 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-(2-phenylmethoxy-4-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67062072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).