3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid

C34H29F4N3O6S — CID 20742453

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)OC4(F)F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C34H29F4N3O6S/c35-33(36)25-17-26-28(18-27(25)46-34(37,38)47-33)48-32(40-26)41-31(45)24(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(44)39-15-14-29(42)43/h4,6-13,17-18,24H,1-3,5,14-16H2,(H,39,44)(H,42,43)(H,40,41,45)
InChIKeyXUMJLXBYTMHLOH-UHFFFAOYSA-N
MW683.68 g/mol
LogP7.43
Rot. Bonds10

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742453) has the molecular formula C34H29F4N3O6S and a molecular weight of 683.68 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][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-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742453
Molecular FormulaC34H29F4N3O6S
Molecular Weight683.68 g/mol
Exact Mass683.17
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)OC4(F)F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C34H29F4N3O6S/c35-33(36)25-17-26-28(18-27(25)46-34(37,38)47-33)48-32(40-26)41-31(45)24(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(44)39-15-14-29(42)43/h4,6-13,17-18,24H,1-3,5,14-16H2,(H,39,44)(H,42,43)(H,40,41,45)
InChIKeyXUMJLXBYTMHLOH-UHFFFAOYSA-N
XLogP7.43
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][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-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][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-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid (CID 20742453) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][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-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][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-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc4c(cc3s2)OC(F)(F)OC4(F)F)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is XUMJLXBYTMHLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N3O6S/c35-33(36)25-17-26-28(18-27(25)46-34(37,38)47-33)48-32(40-26)41-31(45)24(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(44)39-15-14-29(42)43/h4,6-13,17-18,24H,1-3,5,14-16H2,(H,39,44)(H,42,43)(H,40,41,45).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 683.68 g/mol, XLogP of 7.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[(6,6,8,8-tetrafluoro-[1,3]dioxino[5,4-f][1,3]benzothiazol-2-yl)amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).