(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid

C25H23F3N4O5 — CID 56678757

IUPAC(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C25H23F3N4O5/c1-14(2)21(23(34)35)32-22(33)16-9-7-15(8-10-16)18-12-11-17(13-29-18)30-24(36)31-19-5-3-4-6-20(19)37-25(26,27)28/h3-14,21H,1-2H3,(H,32,33)(H,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyMGBNOGBOLVODFZ-NRFANRHFSA-N
MW516.48 g/mol
LogP5.13
Rot. Bonds8

About (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid

(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid (PubChem CID 56678757) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid
PubChem CID56678757
Molecular FormulaC25H23F3N4O5
Molecular Weight516.48 g/mol
Exact Mass516.16
IUPAC Name(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cn2)cc1)C(=O)O
InChIInChI=1S/C25H23F3N4O5/c1-14(2)21(23(34)35)32-22(33)16-9-7-15(8-10-16)18-12-11-17(13-29-18)30-24(36)31-19-5-3-4-6-20(19)37-25(26,27)28/h3-14,21H,1-2H3,(H,32,33)(H,34,35)(H2,30,31,36)/t21-/m0/s1
InChIKeyMGBNOGBOLVODFZ-NRFANRHFSA-N
XLogP5.13
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

CID 44427818
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CID 16105555
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CID 10127660
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CID 10195523
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CID 10238782
CID 10238782
CID 11190042
CID 11190042
CID 11454895
CID 11454895
CID 44427825
CID 44427825
CID 44427831
CID 44427831
CID 71144095
CID 71144095
CID 44378637
CID 44378637
CID 52947565
CID 52947565

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid (CID 56678757) is (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cn2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid?
The InChIKey is MGBNOGBOLVODFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F3N4O5/c1-14(2)21(23(34)35)32-22(33)16-9-7-15(8-10-16)18-12-11-17(13-29-18)30-24(36)31-19-5-3-4-6-20(19)37-25(26,27)28/h3-14,21H,1-2H3,(H,32,33)(H,34,35)(H2,30,31,36)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid has a molecular weight of 516.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 56678757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).