(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

C31H37N3O — CID 134338774

IUPAC(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
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCN3CCCc4cc(Cc5ccccc5)cc2c43)c(C)c1
InChIInChI=1S/C31H37N3O/c1-20-14-21(2)26(22(3)15-20)19-28(32)31(35)33-29-11-13-34-12-7-10-25-17-24(18-27(29)30(25)34)16-23-8-5-4-6-9-23/h4-6,8-9,14-15,17-18,28-29H,7,10-13,16,19,32H2,1-3H3,(H,33,35)/t28-,29+/m0/s1
InChIKeyXKIDSTDHUKMNGG-URLMMPGGSA-N
MW467.66 g/mol
LogP5.09
Rot. Bonds6

About (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

(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 (PubChem CID 134338774) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134338774
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(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
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCN3CCCc4cc(Cc5ccccc5)cc2c43)c(C)c1
InChIInChI=1S/C31H37N3O/c1-20-14-21(2)26(22(3)15-20)19-28(32)31(35)33-29-11-13-34-12-7-10-25-17-24(18-27(29)30(25)34)16-23-8-5-4-6-9-23/h4-6,8-9,14-15,17-18,28-29H,7,10-13,16,19,32H2,1-3H3,(H,33,35)/t28-,29+/m0/s1
InChIKeyXKIDSTDHUKMNGG-URLMMPGGSA-N
XLogP5.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 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)-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)-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
(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338768
(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-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
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCN3CCCc4cc(Cc5ccccc5)cc2c43)c(C)c1.
What is the InChIKey of (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?
The InChIKey is XKIDSTDHUKMNGG-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37N3O/c1-20-14-21(2)26(22(3)15-20)19-28(32)31(35)33-29-11-13-34-12-7-10-25-17-24(18-27(29)30(25)34)16-23-8-5-4-6-9-23/h4-6,8-9,14-15,17-18,28-29H,7,10-13,16,19,32H2,1-3H3,(H,33,35)/t28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.66 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)-7-benzyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl]-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).