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

C30H26F3N3O5S — CID 20775791

About (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 20775791) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 20775791
• Molecular Formula: C30H26F3N3O5S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.15
• IUPAC Name: (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(c2ccc3c(c2)CCC3)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C30H26F3N3O5S/c31-30(32,33)41-24-12-9-20(10-13-24)25-17-42-29(35-25)36(23-11-8-19-2-1-3-22(19)14-23)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
• InChIKey: BPAUVSAWZVWRTJ-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 20775791) is (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)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(OC(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is BPAUVSAWZVWRTJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c31-30(32,33)41-24-12-9-20(10-13-24)25-17-42-29(35-25)36(23-11-8-19-2-1-3-22(19)14-23)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 597.62 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[2,3-dihydro-1H-inden-5-yl-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 20775791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).