(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C27H31N3O2 — CID 134345448

IUPAC(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)23(17)16-24(28)27(32)30-25-10-11-29-26-15-20(8-9-22(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24-25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyWMSMJVFRXRDCLX-DQEYMECFSA-N
MW429.56 g/mol
LogP4.14
Rot. Bonds6

About (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 134345448) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID134345448
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)23(17)16-24(28)27(32)30-25-10-11-29-26-15-20(8-9-22(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24-25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyWMSMJVFRXRDCLX-DQEYMECFSA-N
XLogP4.14
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide 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

(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338725
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345143
(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
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345256
(2S)-2-amino-N-[(2R,4R)-6-benzyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345440
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
CID 134345130
(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
CID 91363644
(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338768
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155532589
2-amino-N-(6-benzyl-8-propyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide
CID 134338621
2-amino-N-[6-[(5-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 134345448) is (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2cc(Cc3ccccc3)ccc21.
What is the InChIKey of (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is WMSMJVFRXRDCLX-DQEYMECFSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)23(17)16-24(28)27(32)30-25-10-11-29-26-15-20(8-9-22(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24-25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 429.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 134345448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).