3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C27H36FN3O2S — CID 122586561

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3O2S/c1-7-19(12-26(32)33)20-10-22(28)27(31(14-16(2)3)15-17(4)5)24(11-20)30-21-8-9-23-25(13-21)34-18(6)29-23/h8-11,13,16-17,19,30H,7,12,14-15H2,1-6H3,(H,32,33)
InChIKeyLKYWIFRINBZCQU-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.57
Rot. Bonds11

About 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122586561) has the molecular formula C27H36FN3O2S and a molecular weight of 485.67 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
PubChem CID122586561
Molecular FormulaC27H36FN3O2S
Molecular Weight485.67 g/mol
Exact Mass485.25
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C27H36FN3O2S/c1-7-19(12-26(32)33)20-10-22(28)27(31(14-16(2)3)15-17(4)5)24(11-20)30-21-8-9-23-25(13-21)34-18(6)29-23/h8-11,13,16-17,19,30H,7,12,14-15H2,1-6H3,(H,32,33)
InChIKeyLKYWIFRINBZCQU-UHFFFAOYSA-N
XLogP7.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122586561) is 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The InChIKey is LKYWIFRINBZCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2S/c1-7-19(12-26(32)33)20-10-22(28)27(31(14-16(2)3)15-17(4)5)24(11-20)30-21-8-9-23-25(13-21)34-18(6)29-23/h8-11,13,16-17,19,30H,7,12,14-15H2,1-6H3,(H,32,33).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 485.67 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-fluoro-5-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).