(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C25H30N4O4 — CID 146189627

IUPAC(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1n[nH]c(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1
InChIInChI=1S/C25H30N4O4/c1-15(2)12-21(29-11-6-5-10-22(29)30)25(33)26-20(14-23(31)32)18-8-7-9-19(13-18)24-16(3)27-28-17(24)4/h5-11,13,15,20-21H,12,14H2,1-4H3,(H,26,33)(H,27,28)(H,31,32)/t20-,21-/m0/s1
InChIKeyIWQJIMRNTLQUSF-SFTDATJTSA-N
MW450.54 g/mol
LogP3.77
Rot. Bonds9

About (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146189627) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146189627
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1n[nH]c(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1
InChIInChI=1S/C25H30N4O4/c1-15(2)12-21(29-11-6-5-10-22(29)30)25(33)26-20(14-23(31)32)18-8-7-9-19(13-18)24-16(3)27-28-17(24)4/h5-11,13,15,20-21H,12,14H2,1-4H3,(H,26,33)(H,27,28)(H,31,32)/t20-,21-/m0/s1
InChIKeyIWQJIMRNTLQUSF-SFTDATJTSA-N
XLogP3.77
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146189627) is (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1n[nH]c(C)c1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2ccccc2=O)c1.
What is the InChIKey of (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is IWQJIMRNTLQUSF-SFTDATJTSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(2)12-21(29-11-6-5-10-22(29)30)25(33)26-20(14-23(31)32)18-8-7-9-19(13-18)24-16(3)27-28-17(24)4/h5-11,13,15,20-21H,12,14H2,1-4H3,(H,26,33)(H,27,28)(H,31,32)/t20-,21-/m0/s1.
What are the key properties of (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 450.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-3-[[(2S)-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).