(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

C31H37N3O2 — CID 142307059

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-ethyl-4-hydroxy-6-methylphenyl)propanamide
SMILESCCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN2CCCc3cc(Cc4ccccc4)cc1c32
InChIInChI=1S/C31H37N3O2/c1-3-23-18-25(35)14-20(2)26(23)19-28(32)31(36)33-29-11-13-34-12-7-10-24-16-22(17-27(29)30(24)34)15-21-8-5-4-6-9-21/h4-6,8-9,14,16-18,28-29,35H,3,7,10-13,15,19,32H2,1-2H3,(H,33,36)/t28-,29+/m0/s1
InChIKeyRZBSRDJQECETPX-URLMMPGGSA-N
MW483.66 g/mol
LogP4.74
Rot. Bonds7

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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)propanamide (PubChem CID 142307059) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)propanamide
PubChem CID142307059
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
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-ethyl-4-hydroxy-6-methylphenyl)propanamide
SMILESCCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN2CCCc3cc(Cc4ccccc4)cc1c32
InChIInChI=1S/C31H37N3O2/c1-3-23-18-25(35)14-20(2)26(23)19-28(32)31(36)33-29-11-13-34-12-7-10-24-16-22(17-27(29)30(24)34)15-21-8-5-4-6-9-21/h4-6,8-9,14,16-18,28-29,35H,3,7,10-13,15,19,32H2,1-2H3,(H,33,36)/t28-,29+/m0/s1
InChIKeyRZBSRDJQECETPX-URLMMPGGSA-N
XLogP4.74
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-4-hydroxy-6-methylphenyl)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-(2,4,6-trimethylphenyl)propanamide
CID 134338774
(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)-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
(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
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-[(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-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345256
(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-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338824
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

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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)propanamide (CID 142307059) 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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)propanamide is CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN2CCCc3cc(Cc4ccccc4)cc1c32.
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-ethyl-4-hydroxy-6-methylphenyl)propanamide?
The InChIKey is RZBSRDJQECETPX-URLMMPGGSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-3-23-18-25(35)14-20(2)26(23)19-28(32)31(36)33-29-11-13-34-12-7-10-24-16-22(17-27(29)30(24)34)15-21-8-5-4-6-9-21/h4-6,8-9,14,16-18,28-29,35H,3,7,10-13,15,19,32H2,1-2H3,(H,33,36)/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-ethyl-4-hydroxy-6-methylphenyl)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-ethyl-4-hydroxy-6-methylphenyl)propanamide has a molecular weight of 483.66 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-ethyl-4-hydroxy-6-methylphenyl)propanamide is sourced from PubChem (CID 142307059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).