(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid

C35H38N2O4 — CID 10209447

IUPAC(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(C)cc2)cc1)n1cc(C)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C35H38N2O4/c1-4-5-11-32(37-23-25(3)20-30(35(37)41)21-26-9-7-6-8-10-26)34(40)36-31(22-33(38)39)29-18-16-28(17-19-29)27-14-12-24(2)13-15-27/h6-10,12-20,23,31-32H,4-5,11,21-22H2,1-3H3,(H,36,40)(H,38,39)/t31-,32-/m0/s1
InChIKeyIOSANTBBGPLSES-ACHIHNKUSA-N
MW550.70 g/mol
LogP6.79
Rot. Bonds12

About (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid

(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid (PubChem CID 10209447) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
PubChem CID10209447
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
SMILESCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(C)cc2)cc1)n1cc(C)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C35H38N2O4/c1-4-5-11-32(37-23-25(3)20-30(35(37)41)21-26-9-7-6-8-10-26)34(40)36-31(22-33(38)39)29-18-16-28(17-19-29)27-14-12-24(2)13-15-27/h6-10,12-20,23,31-32H,4-5,11,21-22H2,1-3H3,(H,36,40)(H,38,39)/t31-,32-/m0/s1
InChIKeyIOSANTBBGPLSES-ACHIHNKUSA-N
XLogP6.79
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid (CID 10209447) is (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc(-c2ccc(C)cc2)cc1)n1cc(C)cc(Cc2ccccc2)c1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
The InChIKey is IOSANTBBGPLSES-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-4-5-11-32(37-23-25(3)20-30(35(37)41)21-26-9-7-6-8-10-26)34(40)36-31(22-33(38)39)29-18-16-28(17-19-29)27-14-12-24(2)13-15-27/h6-10,12-20,23,31-32H,4-5,11,21-22H2,1-3H3,(H,36,40)(H,38,39)/t31-,32-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid?
(3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid has a molecular weight of 550.70 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10209447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).