(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

C26H33N3O3S — CID 122586132

IUPAC(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C26H33N3O3S/c1-4-18(15-26(30)31)19-6-9-24(29(5-2)21-10-12-32-13-11-21)23(14-19)28-20-7-8-22-25(16-20)33-17(3)27-22/h6-9,14,16,18,21,28H,4-5,10-13,15H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyLXQCAGMANDWPHI-GOSISDBHSA-N
MW467.64 g/mol
LogP6.32
Rot. Bonds9

About (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid

(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (PubChem CID 122586132) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
PubChem CID122586132
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc3nc(C)sc3c2)c1
InChIInChI=1S/C26H33N3O3S/c1-4-18(15-26(30)31)19-6-9-24(29(5-2)21-10-12-32-13-11-21)23(14-19)28-20-7-8-22-25(16-20)33-17(3)27-22/h6-9,14,16,18,21,28H,4-5,10-13,15H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyLXQCAGMANDWPHI-GOSISDBHSA-N
XLogP6.32
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(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 (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid (CID 122586132) is (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC)C2CCOCC2)c(Nc2ccc3nc(C)sc3c2)c1.
What is the InChIKey of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
The InChIKey is LXQCAGMANDWPHI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-4-18(15-26(30)31)19-6-9-24(29(5-2)21-10-12-32-13-11-21)23(14-19)28-20-7-8-22-25(16-20)33-17(3)27-22/h6-9,14,16,18,21,28H,4-5,10-13,15H2,1-3H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid?
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid has a molecular weight of 467.64 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).