(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C36H39ClN2O6 — CID 22770632

About (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 22770632) has the molecular formula C36H39ClN2O6 and a molecular weight of 631.17 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
• PubChem CID: 22770632
• Molecular Formula: C36H39ClN2O6
• Molecular Weight: 631.17 g/mol
• Exact Mass: 630.25
• IUPAC Name: (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
• SMILES: CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2c(OC)cccc2OC)cc1)n1cc(C)cc(Cc2ccccc2Cl)c1=O
• InChI: InChI=1S/C36H39ClN2O6/c1-5-6-12-30(39-22-23(2)19-27(36(39)43)20-26-10-7-8-11-28(26)37)35(42)38-29(21-33(40)41)24-15-17-25(18-16-24)34-31(44-3)13-9-14-32(34)45-4/h7-11,13-19,22,29-30H,5-6,12,20-21H2,1-4H3,(H,38,42)(H,40,41)/t29-,30+/m0/s1
• InChIKey: OEITUHBRHBMOTN-XZWHSSHBSA-N
• XLogP: 7.15
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.17
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 22770632) is (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2c(OC)cccc2OC)cc1)n1cc(C)cc(Cc2ccccc2Cl)c1=O.

What is the InChIKey of (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?

The InChIKey is OEITUHBRHBMOTN-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H39ClN2O6/c1-5-6-12-30(39-22-23(2)19-27(36(39)43)20-26-10-7-8-11-28(26)37)35(42)38-29(21-33(40)41)24-15-17-25(18-16-24)34-31(44-3)13-9-14-32(34)45-4/h7-11,13-19,22,29-30H,5-6,12,20-21H2,1-4H3,(H,38,42)(H,40,41)/t29-,30+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?

(3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 631.17 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[3-[(2-chlorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 22770632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).