(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H28F4N4O5S — CID 59062573

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062573) has the molecular formula C32H28F4N4O5S and a molecular weight of 656.66 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59062573
• Molecular Formula: C32H28F4N4O5S
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.17
• IUPAC Name: (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2nc3cc(F)c(C(F)(F)F)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C32H28F4N4O5S/c33-24-15-25-27(14-23(24)32(34,35)36)46-30(38-25)39-31(45)40(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)28(42)37-16-26(41)29(43)44/h4,6-15,26,41H,1-3,5,16-17H2,(H,37,42)(H,43,44)(H,38,39,45)/t26-/m1/s1
• InChIKey: PPCZNFFFTXWHSO-AREMUKBSSA-N
• XLogP: 6.83
• TPSA: 131.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062573) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2nc3cc(F)c(C(F)(F)F)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is PPCZNFFFTXWHSO-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28F4N4O5S/c33-24-15-25-27(14-23(24)32(34,35)36)46-30(38-25)39-31(45)40(22-12-10-20(11-13-22)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)28(42)37-16-26(41)29(43)44/h4,6-15,26,41H,1-3,5,16-17H2,(H,37,42)(H,43,44)(H,38,39,45)/t26-/m1/s1.

What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 656.66 g/mol, XLogP of 6.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).