3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H30F3N3O4 — CID 164612726

IUPAC3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(C(F)(F)F)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C29H30F3N3O4/c1-18-20(13-16-26(37)38)7-4-8-23(18)33-28(39)27(21-5-2-3-6-21)22-11-9-19(10-12-22)17-35-25(36)15-14-24(34-35)29(30,31)32/h4,7-12,14-15,21,27H,2-3,5-6,13,16-17H2,1H3,(H,33,39)(H,37,38)/t27-/m0/s1
InChIKeyJSZKKOKYBMGSCL-MHZLTWQESA-N
MW541.57 g/mol
LogP5.55
Rot. Bonds9

About 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 164612726) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID164612726
Molecular FormulaC29H30F3N3O4
Molecular Weight541.57 g/mol
Exact Mass541.22
IUPAC Name3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(C(F)(F)F)ccc2=O)cc1)C1CCCC1
InChIInChI=1S/C29H30F3N3O4/c1-18-20(13-16-26(37)38)7-4-8-23(18)33-28(39)27(21-5-2-3-6-21)22-11-9-19(10-12-22)17-35-25(36)15-14-24(34-35)29(30,31)32/h4,7-12,14-15,21,27H,2-3,5-6,13,16-17H2,1H3,(H,33,39)(H,37,38)/t27-/m0/s1
InChIKeyJSZKKOKYBMGSCL-MHZLTWQESA-N
XLogP5.55
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 164612726) is 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cn2nc(C(F)(F)F)ccc2=O)cc1)C1CCCC1.
What is the InChIKey of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is JSZKKOKYBMGSCL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-18-20(13-16-26(37)38)7-4-8-23(18)33-28(39)27(21-5-2-3-6-21)22-11-9-19(10-12-22)17-35-25(36)15-14-24(34-35)29(30,31)32/h4,7-12,14-15,21,27H,2-3,5-6,13,16-17H2,1H3,(H,33,39)(H,37,38)/t27-/m0/s1.
What are the key properties of 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 541.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 164612726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).