3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

C34H32F3N3O5S — CID 20742203

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742203) has the molecular formula C34H32F3N3O5S and a molecular weight of 651.71 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742203
• Molecular Formula: C34H32F3N3O5S
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.20
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: COc1cc(C(F)(F)F)cc2nc(NC(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)sc12
• InChI: InChI=1S/C34H32F3N3O5S/c1-45-28-19-25(34(35,36)37)18-27-30(28)46-33(39-27)40-32(44)26(23-13-11-22(12-14-23)21-5-3-2-4-6-21)17-20-7-9-24(10-8-20)31(43)38-16-15-29(41)42/h5,7-14,18-19,26H,2-4,6,15-17H2,1H3,(H,38,43)(H,41,42)(H,39,40,44)
• InChIKey: VTAZETYVAIKXNG-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742203) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is COc1cc(C(F)(F)F)cc2nc(NC(=O)C(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4=CCCCC4)cc3)sc12.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is VTAZETYVAIKXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O5S/c1-45-28-19-25(34(35,36)37)18-27-30(28)46-33(39-27)40-32(44)26(23-13-11-22(12-14-23)21-5-3-2-4-6-21)17-20-7-9-24(10-8-20)31(43)38-16-15-29(41)42/h5,7-14,18-19,26H,2-4,6,15-17H2,1H3,(H,38,43)(H,41,42)(H,39,40,44).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 651.71 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).