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

C28H33N3O — CID 134338725

IUPAC(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCNc3cc(Cc4ccccc4)ccc32)c(C)c1
InChIInChI=1S/C28H33N3O/c1-18-13-19(2)24(20(3)14-18)17-25(29)28(32)31-26-11-12-30-27-16-22(9-10-23(26)27)15-21-7-5-4-6-8-21/h4-10,13-14,16,25-26,30H,11-12,15,17,29H2,1-3H3,(H,31,32)/t25-,26+/m0/s1
InChIKeyQHJITPWHKHNQLT-IZZNHLLZSA-N
MW427.59 g/mol
LogP4.75
Rot. Bonds6

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

(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide (PubChem CID 134338725) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
PubChem CID134338725
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCNc3cc(Cc4ccccc4)ccc32)c(C)c1
InChIInChI=1S/C28H33N3O/c1-18-13-19(2)24(20(3)14-18)17-25(29)28(32)31-26-11-12-30-27-16-22(9-10-23(26)27)15-21-7-5-4-6-8-21/h4-10,13-14,16,25-26,30H,11-12,15,17,29H2,1-3H3,(H,31,32)/t25-,26+/m0/s1
InChIKeyQHJITPWHKHNQLT-IZZNHLLZSA-N
XLogP4.75
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
(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-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
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-[(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-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
CID 91363644
(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
(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-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-methyl-3-(2,4,6-trimethylphenyl)propanamide
CID 134338705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide (CID 134338725) is (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCNc3cc(Cc4ccccc4)ccc32)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is QHJITPWHKHNQLT-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H33N3O/c1-18-13-19(2)24(20(3)14-18)17-25(29)28(32)31-26-11-12-30-27-16-22(9-10-23(26)27)15-21-7-5-4-6-8-21/h4-10,13-14,16,25-26,30H,11-12,15,17,29H2,1-3H3,(H,31,32)/t25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 427.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).