(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C32H39N3O3 — CID 134345137

IUPAC(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCCc1cc(Cc2ccccc2)cc2c1N(C(C)=O)CC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C32H39N3O3/c1-5-9-25-17-24(16-23-10-7-6-8-11-23)18-28-30(12-13-35(22(4)36)31(25)28)34-32(38)29(33)19-27-20(2)14-26(37)15-21(27)3/h6-8,10-11,14-15,17-18,29-30,37H,5,9,12-13,16,19,33H2,1-4H3,(H,34,38)/t29-,30+/m0/s1
InChIKeyAUOIIZUSKCJWCY-XZWHSSHBSA-N
MW513.68 g/mol
LogP5.04
Rot. Bonds8

About (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 134345137) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID134345137
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCCCc1cc(Cc2ccccc2)cc2c1N(C(C)=O)CC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C32H39N3O3/c1-5-9-25-17-24(16-23-10-7-6-8-11-23)18-28-30(12-13-35(22(4)36)31(25)28)34-32(38)29(33)19-27-20(2)14-26(37)15-21(27)3/h6-8,10-11,14-15,17-18,29-30,37H,5,9,12-13,16,19,33H2,1-4H3,(H,34,38)/t29-,30+/m0/s1
InChIKeyAUOIIZUSKCJWCY-XZWHSSHBSA-N
XLogP5.04
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(4R)-7-benzyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl]-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanamide
CID 142307059
(2S)-N-[(4R)-1-acetyl-6-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 122195960
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-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155524593
N-(1-acetyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345126
(2S)-2-amino-N-[(4R)-7-benzyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338774
(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-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
(2S)-2-amino-N-[(4R)-8-[[4-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]piperazin-1-yl]methyl]-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanamide
CID 134352102
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-[(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-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338824

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 134345137) is (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is CCCc1cc(Cc2ccccc2)cc2c1N(C(C)=O)CC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.
What is the InChIKey of (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is AUOIIZUSKCJWCY-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-5-9-25-17-24(16-23-10-7-6-8-11-23)18-28-30(12-13-35(22(4)36)31(25)28)34-32(38)29(33)19-27-20(2)14-26(37)15-21(27)3/h6-8,10-11,14-15,17-18,29-30,37H,5,9,12-13,16,19,33H2,1-4H3,(H,34,38)/t29-,30+/m0/s1.
What are the key properties of (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 513.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 134345137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).