3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid

C47H67F3N6O4S2 — CID 158078530

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C2CC2)s1.Cc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C24H35N3O2S.C23H32F3N3O2S/c1-15(2)13-27(14-16(3)4)21-9-8-19(17(5)10-23(28)29)11-20(21)26-22-12-25-24(30-22)18-6-7-18;1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h8-9,11-12,15-18,26H,6-7,10,13-14H2,1-5H3,(H,28,29);7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31)
InChIKeyFMQXKJDEHOILCN-UHFFFAOYSA-N
MW901.22 g/mol
LogP13.37
Rot. Bonds21

About 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 158078530) has the molecular formula C47H67F3N6O4S2 and a molecular weight of 901.22 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID158078530
Molecular FormulaC47H67F3N6O4S2
Molecular Weight901.22 g/mol
Exact Mass900.46
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C2CC2)s1.Cc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C24H35N3O2S.C23H32F3N3O2S/c1-15(2)13-27(14-16(3)4)21-9-8-19(17(5)10-23(28)29)11-20(21)26-22-12-25-24(30-22)18-6-7-18;1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h8-9,11-12,15-18,26H,6-7,10,13-14H2,1-5H3,(H,28,29);7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31)
InChIKeyFMQXKJDEHOILCN-UHFFFAOYSA-N
XLogP13.37
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.22
LogP ≤ 513.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (CID 158078530) is 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C2CC2)s1.Cc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is FMQXKJDEHOILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S.C23H32F3N3O2S/c1-15(2)13-27(14-16(3)4)21-9-8-19(17(5)10-23(28)29)11-20(21)26-22-12-25-24(30-22)18-6-7-18;1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h8-9,11-12,15-18,26H,6-7,10,13-14H2,1-5H3,(H,28,29);7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 901.22 g/mol, XLogP of 13.37, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(2-cyclopropyl-1,3-thiazol-5-yl)amino]phenyl]butanoic acid;3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 158078530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).