(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C29H30N4O3S — CID 46226899

IUPAC(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cnc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)s2)c1
InChIInChI=1S/C29H30N4O3S/c1-17-9-10-30-25(13-17)31-15-23-16-32-28(37-23)22-7-5-21(6-8-22)14-24(29(35)36)33-27(34)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)/t24-/m0/s1
InChIKeyYUBVJZGWIJZEGM-DEOSSOPVSA-N
MW514.65 g/mol
LogP5.48
Rot. Bonds9

About (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226899) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226899
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCc2cnc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)s2)c1
InChIInChI=1S/C29H30N4O3S/c1-17-9-10-30-25(13-17)31-15-23-16-32-28(37-23)22-7-5-21(6-8-22)14-24(29(35)36)33-27(34)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)/t24-/m0/s1
InChIKeyYUBVJZGWIJZEGM-DEOSSOPVSA-N
XLogP5.48
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic 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 (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226899) is (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCc2cnc(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)s2)c1.
What is the InChIKey of (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is YUBVJZGWIJZEGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-17-9-10-30-25(13-17)31-15-23-16-32-28(37-23)22-7-5-21(6-8-22)14-24(29(35)36)33-27(34)26-19(3)11-18(2)12-20(26)4/h5-13,16,24H,14-15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 514.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).