2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid

C29H32N2O4 — CID 163942971

IUPAC2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@@H](Cc2ccncc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C29H32N2O4/c1-4-5-24(29(33)34)31-26(22-10-6-19(2)7-11-22)27(23-12-8-20(3)9-13-23)35-25(28(31)32)18-21-14-16-30-17-15-21/h6-17,24-27H,4-5,18H2,1-3H3,(H,33,34)/t24?,25-,26?,27?/m1/s1
InChIKeyRSQCXOKMNYANMH-HCGFHUCKSA-N
MW472.59 g/mol
LogP5.20
Rot. Bonds8

About 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid

2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid (PubChem CID 163942971) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
PubChem CID163942971
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@@H](Cc2ccncc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C29H32N2O4/c1-4-5-24(29(33)34)31-26(22-10-6-19(2)7-11-22)27(23-12-8-20(3)9-13-23)35-25(28(31)32)18-21-14-16-30-17-15-21/h6-17,24-27H,4-5,18H2,1-3H3,(H,33,34)/t24?,25-,26?,27?/m1/s1
InChIKeyRSQCXOKMNYANMH-HCGFHUCKSA-N
XLogP5.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The IUPAC name of 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid (CID 163942971) is 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid.
What is the SMILES notation for 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The canonical SMILES for 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@@H](Cc2ccncc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The InChIKey is RSQCXOKMNYANMH-HCGFHUCKSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-4-5-24(29(33)34)31-26(22-10-6-19(2)7-11-22)27(23-12-8-20(3)9-13-23)35-25(28(31)32)18-21-14-16-30-17-15-21/h6-17,24-27H,4-5,18H2,1-3H3,(H,33,34)/t24?,25-,26?,27?/m1/s1.
What are the key properties of 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid has a molecular weight of 472.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid is sourced from PubChem (CID 163942971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).