3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

C128H124F16N12O16S4 — CID 159529667

IUPAC3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)CC1.CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H31F4N3O4S.C33H29F4N3O4S.C31H35F4N3O4S.C31H29F4N3O4S/c2*34-24-17-26(33(35,36)37)29-27(18-24)39-32(45-29)40-31(44)25(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(43)38-15-14-28(41)42;2*1-30(2,3)20-10-8-18(9-11-20)22(14-17-4-6-19(7-5-17)27(41)36-13-12-25(39)40)28(42)38-29-37-24-16-21(32)15-23(26(24)43-29)31(33,34)35/h6-13,17-18,20,25H,1-5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4,6-13,17-18,25H,1-3,5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4-7,15-16,18,20,22H,8-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42);4-11,15-16,22H,12-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42)
InChIKeyMCVGKHOYLUXHNS-UHFFFAOYSA-N
MW2518.70 g/mol
LogP29.48
Rot. Bonds38

About 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 159529667) has the molecular formula C128H124F16N12O16S4 and a molecular weight of 2518.70 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID159529667
Molecular FormulaC128H124F16N12O16S4
Molecular Weight2518.70 g/mol
Exact Mass2516.79
IUPAC Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)CC1.CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C33H31F4N3O4S.C33H29F4N3O4S.C31H35F4N3O4S.C31H29F4N3O4S/c2*34-24-17-26(33(35,36)37)29-27(18-24)39-32(45-29)40-31(44)25(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(43)38-15-14-28(41)42;2*1-30(2,3)20-10-8-18(9-11-20)22(14-17-4-6-19(7-5-17)27(41)36-13-12-25(39)40)28(42)38-29-37-24-16-21(32)15-23(26(24)43-29)31(33,34)35/h6-13,17-18,20,25H,1-5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4,6-13,17-18,25H,1-3,5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4-7,15-16,18,20,22H,8-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42);4-11,15-16,22H,12-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42)
InChIKeyMCVGKHOYLUXHNS-UHFFFAOYSA-N
XLogP29.48
TPSA433.56 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002518.70
LogP ≤ 529.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 159529667) is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)CC1.CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(F)cc(C(F)(F)F)c3s2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is MCVGKHOYLUXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O4S.C33H29F4N3O4S.C31H35F4N3O4S.C31H29F4N3O4S/c2*34-24-17-26(33(35,36)37)29-27(18-24)39-32(45-29)40-31(44)25(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(43)38-15-14-28(41)42;2*1-30(2,3)20-10-8-18(9-11-20)22(14-17-4-6-19(7-5-17)27(41)36-13-12-25(39)40)28(42)38-29-37-24-16-21(32)15-23(26(24)43-29)31(33,34)35/h6-13,17-18,20,25H,1-5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4,6-13,17-18,25H,1-3,5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44);4-7,15-16,18,20,22H,8-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42);4-11,15-16,22H,12-14H2,1-3H3,(H,36,41)(H,39,40)(H,37,38,42).
What are the key properties of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 2518.70 g/mol, XLogP of 29.48, 38 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-tert-butylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-cyclohexylphenyl)-3-[[5-fluoro-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 159529667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).