(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H26F3N3O4S — CID 20775792

IUPAC(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C30H26F3N3O4S/c31-30(32,33)23-11-8-20(9-12-23)25-17-41-29(35-25)36(24-13-10-19-2-1-3-22(19)14-24)16-18-4-6-21(7-5-18)27(38)34-15-26(37)28(39)40/h4-14,17,26,37H,1-3,15-16H2,(H,34,38)(H,39,40)/t26-/m1/s1
InChIKeyDRIDAQWKYRIGBG-AREMUKBSSA-N
MW581.62 g/mol
LogP5.83
Rot. Bonds9

About (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 20775792) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID20775792
Molecular FormulaC30H26F3N3O4S
Molecular Weight581.62 g/mol
Exact Mass581.16
IUPAC Name(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C30H26F3N3O4S/c31-30(32,33)23-11-8-20(9-12-23)25-17-41-29(35-25)36(24-13-10-19-2-1-3-22(19)14-24)16-18-4-6-21(7-5-18)27(38)34-15-26(37)28(39)40/h4-14,17,26,37H,1-3,15-16H2,(H,34,38)(H,39,40)/t26-/m1/s1
InChIKeyDRIDAQWKYRIGBG-AREMUKBSSA-N
XLogP5.83
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Related Compounds

Aminothiazole, 1
CID 9871912
Aminothiazole, 22
CID 20775791
Aminothiazole, 25
CID 20776097
Aminothiazole, 4
CID 22496371
Aminothiazole, 14
CID 22496395
Aminothiazole, 2
CID 22496412
Aminothiazole, 21
CID 22496451
Aminothiazole, 7
CID 22496459
Aminothiazole, 11
CID 22496477
Aminothiazole, 13
CID 22496546
Aminothiazole, 12
CID 22496557
3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775813

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 20775792) is (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is DRIDAQWKYRIGBG-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26F3N3O4S/c31-30(32,33)23-11-8-20(9-12-23)25-17-41-29(35-25)36(24-13-10-19-2-1-3-22(19)14-24)16-18-4-6-21(7-5-18)27(38)34-15-26(37)28(39)40/h4-14,17,26,37H,1-3,15-16H2,(H,34,38)(H,39,40)/t26-/m1/s1.
What are the key properties of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 581.62 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 20775792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).