3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid

C33H30F3N3O5S — CID 20742198

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3N3O5S/c34-33(35,36)44-25-14-15-28-27(19-25)38-32(45-28)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)37-17-16-29(40)41/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,42)(H,40,41)(H,38,39,43)
InChIKeyASHODXCLGMMSBN-UHFFFAOYSA-N
MW637.68 g/mol
LogP7.32
Rot. Bonds11

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742198) has the molecular formula C33H30F3N3O5S and a molecular weight of 637.68 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742198
Molecular FormulaC33H30F3N3O5S
Molecular Weight637.68 g/mol
Exact Mass637.19
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C33H30F3N3O5S/c34-33(35,36)44-25-14-15-28-27(19-25)38-32(45-28)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)37-17-16-29(40)41/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,42)(H,40,41)(H,38,39,43)
InChIKeyASHODXCLGMMSBN-UHFFFAOYSA-N
XLogP7.32
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid (CID 20742198) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is ASHODXCLGMMSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O5S/c34-33(35,36)44-25-14-15-28-27(19-25)38-32(45-28)39-31(43)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(42)37-17-16-29(40)41/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,42)(H,40,41)(H,38,39,43).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 637.68 g/mol, XLogP of 7.32, 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-oxo-3-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).