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

C104H102F6N8O14S2 — CID 160622339

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H40N2O4.C33H32F3N3O5S.C33H30F3N3O5S/c41-36(42)23-24-39-37(43)32-17-15-27(16-18-32)25-35(31-21-19-29(20-22-31)28-9-3-1-4-10-28)38(44)40-26-33-13-7-8-14-34(33)30-11-5-2-6-12-30;2*34-33(35,36)44-26-7-4-8-27-29(26)38-32(45-27)39-31(43)25(23-15-13-22(14-16-23)21-5-2-1-3-6-21)19-20-9-11-24(12-10-20)30(42)37-18-17-28(40)41/h2,5-8,11-22,28,35H,1,3-4,9-10,23-26H2,(H,39,43)(H,40,44)(H,41,42);4,7-16,21,25H,1-3,5-6,17-19H2,(H,37,42)(H,40,41)(H,38,39,43);4-5,7-16,25H,1-3,6,17-19H2,(H,37,42)(H,40,41)(H,38,39,43)
InChIKeyRGWBUJINXLXMLZ-UHFFFAOYSA-N
MW1866.12 g/mol
LogP21.98
Rot. Bonds34

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

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid (PubChem CID 160622339) has the molecular formula C104H102F6N8O14S2 and a molecular weight of 1866.12 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(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-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
PubChem CID160622339
Molecular FormulaC104H102F6N8O14S2
Molecular Weight1866.12 g/mol
Exact Mass1864.69
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C38H40N2O4.C33H32F3N3O5S.C33H30F3N3O5S/c41-36(42)23-24-39-37(43)32-17-15-27(16-18-32)25-35(31-21-19-29(20-22-31)28-9-3-1-4-10-28)38(44)40-26-33-13-7-8-14-34(33)30-11-5-2-6-12-30;2*34-33(35,36)44-26-7-4-8-27-29(26)38-32(45-27)39-31(43)25(23-15-13-22(14-16-23)21-5-2-1-3-6-21)19-20-9-11-24(12-10-20)30(42)37-18-17-28(40)41/h2,5-8,11-22,28,35H,1,3-4,9-10,23-26H2,(H,39,43)(H,40,44)(H,41,42);4,7-16,21,25H,1-3,5-6,17-19H2,(H,37,42)(H,40,41)(H,38,39,43);4-5,7-16,25H,1-3,6,17-19H2,(H,37,42)(H,40,41)(H,38,39,43)
InChIKeyRGWBUJINXLXMLZ-UHFFFAOYSA-N
XLogP21.98
TPSA330.74 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001866.12
LogP ≤ 521.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

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Related Compounds

3-[[4-[3-[3,5-bis(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]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;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 159305423
3-[[4-[2-(4-tert-butylphenyl)-3-[(4,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[(4,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[(4,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[(5,7-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 159547849
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
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
3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742359
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742131
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742141
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
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742180

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(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-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid (CID 160622339) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(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-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(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-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3c(OC(F)(F)F)cccc3s2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is RGWBUJINXLXMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4.C33H32F3N3O5S.C33H30F3N3O5S/c41-36(42)23-24-39-37(43)32-17-15-27(16-18-32)25-35(31-21-19-29(20-22-31)28-9-3-1-4-10-28)38(44)40-26-33-13-7-8-14-34(33)30-11-5-2-6-12-30;2*34-33(35,36)44-26-7-4-8-27-29(26)38-32(45-27)39-31(43)25(23-15-13-22(14-16-23)21-5-2-1-3-6-21)19-20-9-11-24(12-10-20)30(42)37-18-17-28(40)41/h2,5-8,11-22,28,35H,1,3-4,9-10,23-26H2,(H,39,43)(H,40,44)(H,41,42);4,7-16,21,25H,1-3,5-6,17-19H2,(H,37,42)(H,40,41)(H,38,39,43);4-5,7-16,25H,1-3,6,17-19H2,(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-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 1866.12 g/mol, XLogP of 21.98, 34 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[(2-phenylphenyl)methylamino]propyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[[4-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 160622339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).