(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide

C29H35N3O — CID 134338705

IUPAC(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N(C)[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C29H35N3O/c1-19-14-20(2)24(21(3)15-19)18-26(30)29(33)32(4)28-12-13-31-27-11-10-23(17-25(27)28)16-22-8-6-5-7-9-22/h5-11,14-15,17,26,28,31H,12-13,16,18,30H2,1-4H3/t26-,28+/m0/s1
InChIKeyZCAADVHWZYPAIH-XTEPFMGCSA-N
MW441.62 g/mol
LogP5.09
Rot. Bonds6

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

(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide (PubChem CID 134338705) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide
PubChem CID134338705
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N(C)[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C29H35N3O/c1-19-14-20(2)24(21(3)15-19)18-26(30)29(33)32(4)28-12-13-31-27-11-10-23(17-25(27)28)16-22-8-6-5-7-9-22/h5-11,14-15,17,26,28,31H,12-13,16,18,30H2,1-4H3/t26-,28+/m0/s1
InChIKeyZCAADVHWZYPAIH-XTEPFMGCSA-N
XLogP5.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-cyclopropyl-3-(2,4,6-trimethylphenyl)propanamide
CID 134338719
(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338725
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
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-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338768
2-amino-N-(6-benzyl-8-propyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide
CID 134338621
(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
(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338824
(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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide (CID 134338705) is (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(C[C@H](N)C(=O)N(C)[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is ZCAADVHWZYPAIH-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H35N3O/c1-19-14-20(2)24(21(3)15-19)18-26(30)29(33)32(4)28-12-13-31-27-11-10-23(17-25(27)28)16-22-8-6-5-7-9-22/h5-11,14-15,17,26,28,31H,12-13,16,18,30H2,1-4H3/t26-,28+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 441.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).