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

C28H37N3O4S2 — CID 122586273

IUPAC3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C28H37N3O4S2/c1-5-20(15-28(32)33)21-6-8-26(31(17-18(2)3)23-10-12-37(34,35)13-11-23)24(14-21)30-22-7-9-27-25(16-22)29-19(4)36-27/h6-9,14,16,18,20,23,30H,5,10-13,15,17H2,1-4H3,(H,32,33)
InChIKeyJVFJOUTWOKHHIJ-UHFFFAOYSA-N
MW543.76 g/mol
LogP6.36
Rot. Bonds10

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

3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid (PubChem CID 122586273) has the molecular formula C28H37N3O4S2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
PubChem CID122586273
Molecular FormulaC28H37N3O4S2
Molecular Weight543.76 g/mol
Exact Mass543.22
IUPAC Name3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3sc(C)nc3c2)c1
InChIInChI=1S/C28H37N3O4S2/c1-5-20(15-28(32)33)21-6-8-26(31(17-18(2)3)23-10-12-37(34,35)13-11-23)24(14-21)30-22-7-9-27-25(16-22)29-19(4)36-27/h6-9,14,16,18,20,23,30H,5,10-13,15,17H2,1-4H3,(H,32,33)
InChIKeyJVFJOUTWOKHHIJ-UHFFFAOYSA-N
XLogP6.36
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-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

Related Compounds

3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 135152989
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
CID 122587755
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122587097
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122586774
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid (CID 122586273) is 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3sc(C)nc3c2)c1.
What is the InChIKey of 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid?
The InChIKey is JVFJOUTWOKHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S2/c1-5-20(15-28(32)33)21-6-8-26(31(17-18(2)3)23-10-12-37(34,35)13-11-23)24(14-21)30-22-7-9-27-25(16-22)29-19(4)36-27/h6-9,14,16,18,20,23,30H,5,10-13,15,17H2,1-4H3,(H,32,33).
What are the key properties of 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid?
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 543.76 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).