(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide

C27H31N3O2 — CID 127028436

IUPAC(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide
SMILESCc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIInChI=1S/C27H31N3O2/c1-17-13-26(31)18(2)12-21(17)16-23(28)27(32)30-25-10-11-29-24-9-8-20(15-22(24)25)14-19-6-4-3-5-7-19/h3-9,12-13,15,23,25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t23-,25+/m0/s1
InChIKeyAJEOBNISERORCF-UKILVPOCSA-N
MW429.56 g/mol
LogP4.14
Rot. Bonds6

About (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide (PubChem CID 127028436) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide
PubChem CID127028436
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide
SMILESCc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O
InChIInChI=1S/C27H31N3O2/c1-17-13-26(31)18(2)12-21(17)16-23(28)27(32)30-25-10-11-29-24-9-8-20(15-22(24)25)14-19-6-4-3-5-7-19/h3-9,12-13,15,23,25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t23-,25+/m0/s1
InChIKeyAJEOBNISERORCF-UKILVPOCSA-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-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-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

H-Dmt-Tic-Gly-NH-Ph
CID 11016572
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450
H-Dmt-Aba-Gly-NH-Ph
CID 11635818
1-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-3-phenyl-urea
CID 9890982
2-Amino-1-[3-(benzylamino-methyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethyl-phenyl)-propan-1-one
CID 11729952
1-{2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinolin-3-ylmethyl}-3-phenyl-thiourea
CID 11827053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide (CID 127028436) is (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide is Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide?
The InChIKey is AJEOBNISERORCF-UKILVPOCSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-17-13-26(31)18(2)12-21(17)16-23(28)27(32)30-25-10-11-29-24-9-8-20(15-22(24)25)14-19-6-4-3-5-7-19/h3-9,12-13,15,23,25,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t23-,25+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-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-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 127028436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).