2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

C26H31ClN2O6 — CID 110076778

IUPAC2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccc(OC)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H31ClN2O6/c1-34-16-15-29-23(30)12-11-21(25(29)20-5-3-4-6-22(20)27)26(33)28(17-24(31)32)14-13-18-7-9-19(35-2)10-8-18/h3-10,21,25H,11-17H2,1-2H3,(H,31,32)/t21-,25+/m1/s1
InChIKeyAEDAVMIYYALSOR-BWKNWUBXSA-N
MW503.00 g/mol
LogP3.43
Rot. Bonds11

About 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 110076778) has the molecular formula C26H31ClN2O6 and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID110076778
Molecular FormulaC26H31ClN2O6
Molecular Weight503.00 g/mol
Exact Mass502.19
IUPAC Name2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccc(OC)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C26H31ClN2O6/c1-34-16-15-29-23(30)12-11-21(25(29)20-5-3-4-6-22(20)27)26(33)28(17-24(31)32)14-13-18-7-9-19(35-2)10-8-18/h3-10,21,25H,11-17H2,1-2H3,(H,31,32)/t21-,25+/m1/s1
InChIKeyAEDAVMIYYALSOR-BWKNWUBXSA-N
XLogP3.43
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (CID 110076778) is 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is COCCN1C(=O)CC[C@@H](C(=O)N(CCc2ccc(OC)cc2)CC(=O)O)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is AEDAVMIYYALSOR-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H31ClN2O6/c1-34-16-15-29-23(30)12-11-21(25(29)20-5-3-4-6-22(20)27)26(33)28(17-24(31)32)14-13-18-7-9-19(35-2)10-8-18/h3-10,21,25H,11-17H2,1-2H3,(H,31,32)/t21-,25+/m1/s1.
What are the key properties of 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2-(2-chlorophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110076778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).