(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide

C28H33N3O2 — CID 134345461

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
SMILESCc1ccc(Cc2ccc3c(c2)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCN3)cc1
InChIInChI=1S/C28H33N3O2/c1-17-4-6-20(7-5-17)14-21-8-9-26-24(15-21)27(10-11-30-26)31-28(33)25(29)16-23-18(2)12-22(32)13-19(23)3/h4-9,12-13,15,25,27,30,32H,10-11,14,16,29H2,1-3H3,(H,31,33)/t25-,27+/m0/s1
InChIKeyIJPHCXZVKLDRFO-AHKZPQOWSA-N
MW443.59 g/mol
LogP4.45
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide (PubChem CID 134345461) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
PubChem CID134345461
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
SMILESCc1ccc(Cc2ccc3c(c2)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCN3)cc1
InChIInChI=1S/C28H33N3O2/c1-17-4-6-20(7-5-17)14-21-8-9-26-24(15-21)27(10-11-30-26)31-28(33)25(29)16-23-18(2)12-22(32)13-19(23)3/h4-9,12-13,15,25,27,30,32H,10-11,14,16,29H2,1-3H3,(H,31,33)/t25-,27+/m0/s1
InChIKeyIJPHCXZVKLDRFO-AHKZPQOWSA-N
XLogP4.45
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide 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)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide (CID 134345461) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide is Cc1ccc(Cc2ccc3c(c2)[C@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CCN3)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
The InChIKey is IJPHCXZVKLDRFO-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-17-4-6-20(7-5-17)14-21-8-9-26-24(15-21)27(10-11-30-26)31-28(33)25(29)16-23-18(2)12-22(32)13-19(23)3/h4-9,12-13,15,25,27,30,32H,10-11,14,16,29H2,1-3H3,(H,31,33)/t25-,27+/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide has a molecular weight of 443.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide is sourced from PubChem (CID 134345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).