(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid

C29H25F2N5O4 — CID 154997261

IUPAC(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1c[nH]c2ccccc12)n1cc(C(Cc2ccc(O)cc2)NC(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C29H25F2N5O4/c30-23-10-7-18(13-24(23)31)29(40)33-26(11-17-5-8-21(37)9-6-17)27-16-36(35-34-27)20(14-28(38)39)12-19-15-32-25-4-2-1-3-22(19)25/h1-10,13,15-16,20,26,32,37H,11-12,14H2,(H,33,40)(H,38,39)/t20-,26?/m1/s1
InChIKeyHMRQOTGRDLKCSJ-TUHVGIAZSA-N
MW545.55 g/mol
LogP4.72
Rot. Bonds10

About (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid

(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid (PubChem CID 154997261) has the molecular formula C29H25F2N5O4 and a molecular weight of 545.55 g/mol. Its IUPAC name is (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid
PubChem CID154997261
Molecular FormulaC29H25F2N5O4
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1c[nH]c2ccccc12)n1cc(C(Cc2ccc(O)cc2)NC(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C29H25F2N5O4/c30-23-10-7-18(13-24(23)31)29(40)33-26(11-17-5-8-21(37)9-6-17)27-16-36(35-34-27)20(14-28(38)39)12-19-15-32-25-4-2-1-3-22(19)25/h1-10,13,15-16,20,26,32,37H,11-12,14H2,(H,33,40)(H,38,39)/t20-,26?/m1/s1
InChIKeyHMRQOTGRDLKCSJ-TUHVGIAZSA-N
XLogP4.72
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(2S)-2-amino-2-[1-[(2R)-1-(1H-indol-3-yl)-3-piperidin-4-ylpropan-2-yl]triazol-4-yl]ethyl]phenol
CID 126547115
(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-3-yl)-1-piperidin-4-ylpropan-1-one
CID 126547102
(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 135362088
2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 155171066
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18231810
3-chloro-4-[(3,4-difluorophenyl)methoxy]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 166398241
2-fluoro-N-[(1S)-2-(1H-indol-3-yl)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzamide
CID 136763646
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18492190
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 70171367
(2S)-2-[[(2S)-2-[[(2S)-2-(3-hydroxybutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175107604
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951582
2-[[4-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19942904

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid (CID 154997261) is (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid is O=C(O)C[C@@H](Cc1c[nH]c2ccccc12)n1cc(C(Cc2ccc(O)cc2)NC(=O)c2ccc(F)c(F)c2)nn1.
What is the InChIKey of (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is HMRQOTGRDLKCSJ-TUHVGIAZSA-N. The full InChI is InChI=1S/C29H25F2N5O4/c30-23-10-7-18(13-24(23)31)29(40)33-26(11-17-5-8-21(37)9-6-17)27-16-36(35-34-27)20(14-28(38)39)12-19-15-32-25-4-2-1-3-22(19)25/h1-10,13,15-16,20,26,32,37H,11-12,14H2,(H,33,40)(H,38,39)/t20-,26?/m1/s1.
What are the key properties of (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid?
(3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 545.55 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[1-[(3,4-difluorobenzoyl)amino]-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 154997261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).