(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

C33H35N3O3 — CID 122195960

IUPAC(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
SMILESCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
InChIInChI=1S/C33H35N3O3/c1-20-15-26(38)16-21(2)28(20)19-30(34)33(39)35-31-13-14-36(22(3)37)32-12-11-23(18-29(31)32)17-25-9-6-8-24-7-4-5-10-27(24)25/h4-12,15-16,18,30-31,38H,13-14,17,19,34H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
InChIKeyVDUSIGSQGZWLMD-IOWSJCHKSA-N
MW521.66 g/mol
LogP5.24
Rot. Bonds6

About (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

(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 (PubChem CID 122195960) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122195960
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name(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
SMILESCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21
InChIInChI=1S/C33H35N3O3/c1-20-15-26(38)16-21(2)28(20)19-30(34)33(39)35-31-13-14-36(22(3)37)32-12-11-23(18-29(31)32)17-25-9-6-8-24-7-4-5-10-27(24)25/h4-12,15-16,18,30-31,38H,13-14,17,19,34H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
InChIKeyVDUSIGSQGZWLMD-IOWSJCHKSA-N
XLogP5.24
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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)-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
(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
2-amino-N-[6-(2,3-dihydro-1H-inden-2-ylmethyl)-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345261
methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 134338609
(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-[(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-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345461
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-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-[(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)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 122195960) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cccc4ccccc34)ccc21.
What is the InChIKey of (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?
The InChIKey is VDUSIGSQGZWLMD-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-20-15-26(38)16-21(2)28(20)19-30(34)33(39)35-31-13-14-36(22(3)37)32-12-11-23(18-29(31)32)17-25-9-6-8-24-7-4-5-10-27(24)25/h4-12,15-16,18,30-31,38H,13-14,17,19,34H2,1-3H3,(H,35,39)/t30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.66 g/mol, XLogP of 5.24, 6 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-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 122195960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).