(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C28H30F3N3O4 — CID 146183084

IUPAC(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)cnc1C
InChIInChI=1S/C28H30F3N3O4/c1-16(2)11-24(34-10-9-20(13-25(34)35)28(29,30)31)27(38)33-23(14-26(36)37)19-12-22(18(4)32-15-19)21-8-6-5-7-17(21)3/h5-10,12-13,15-16,23-24H,11,14H2,1-4H3,(H,33,38)(H,36,37)/t23-,24-/m0/s1
InChIKeyIDEQXBDWOBRQIJ-ZEQRLZLVSA-N
MW529.56 g/mol
LogP5.47
Rot. Bonds9

About (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 146183084) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
PubChem CID146183084
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)cnc1C
InChIInChI=1S/C28H30F3N3O4/c1-16(2)11-24(34-10-9-20(13-25(34)35)28(29,30)31)27(38)33-23(14-26(36)37)19-12-22(18(4)32-15-19)21-8-6-5-7-17(21)3/h5-10,12-13,15-16,23-24H,11,14H2,1-4H3,(H,33,38)(H,36,37)/t23-,24-/m0/s1
InChIKeyIDEQXBDWOBRQIJ-ZEQRLZLVSA-N
XLogP5.47
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 146183084) is (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is Cc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccc(C(F)(F)F)cc2=O)cnc1C.
What is the InChIKey of (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
The InChIKey is IDEQXBDWOBRQIJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-16(2)11-24(34-10-9-20(13-25(34)35)28(29,30)31)27(38)33-23(14-26(36)37)19-12-22(18(4)32-15-19)21-8-6-5-7-17(21)3/h5-10,12-13,15-16,23-24H,11,14H2,1-4H3,(H,33,38)(H,36,37)/t23-,24-/m0/s1.
What are the key properties of (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?
(3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 529.56 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-methyl-5-(2-methylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146183084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).