2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid

C25H29F3N4O5S — CID 57498649

IUPAC2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cn1)C(=O)O
InChIInChI=1S/C25H29F3N4O5S/c1-13(2)22(25(35)36)37-20-4-3-14(11-30-20)12-31-23(34)24-32(5-6-38-24)21(33)9-16(29)7-15-8-18(27)19(28)10-17(15)26/h3-4,8,10-11,13,16,22,24H,5-7,9,12,29H2,1-2H3,(H,31,34)(H,35,36)/t16-,22?,24+/m1/s1
InChIKeyYVEHEOFTLVIPAF-ULUIDYOUSA-N
MW554.59 g/mol
LogP2.46
Rot. Bonds11

About 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid

2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid (PubChem CID 57498649) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid
PubChem CID57498649
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Name2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cn1)C(=O)O
InChIInChI=1S/C25H29F3N4O5S/c1-13(2)22(25(35)36)37-20-4-3-14(11-30-20)12-31-23(34)24-32(5-6-38-24)21(33)9-16(29)7-15-8-18(27)19(28)10-17(15)26/h3-4,8,10-11,13,16,22,24H,5-7,9,12,29H2,1-2H3,(H,31,34)(H,35,36)/t16-,22?,24+/m1/s1
InChIKeyYVEHEOFTLVIPAF-ULUIDYOUSA-N
XLogP2.46
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid (CID 57498649) is 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid is CC(C)C(Oc1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cn1)C(=O)O.
What is the InChIKey of 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid?
The InChIKey is YVEHEOFTLVIPAF-ULUIDYOUSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-13(2)22(25(35)36)37-20-4-3-14(11-30-20)12-31-23(34)24-32(5-6-38-24)21(33)9-16(29)7-15-8-18(27)19(28)10-17(15)26/h3-4,8,10-11,13,16,22,24H,5-7,9,12,29H2,1-2H3,(H,31,34)(H,35,36)/t16-,22?,24+/m1/s1.
What are the key properties of 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid?
2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid has a molecular weight of 554.59 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-2-pyridinyl]oxy]-3-methylbutanoic acid is sourced from PubChem (CID 57498649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).