(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

C44H56N6O4 — CID 134352102

IUPAC(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
SMILESCCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2c(CN3CCN(C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)CC3)cc(Cc3ccccc3)cc21
InChIInChI=1S/C44H56N6O4/c1-5-32-23-35(52)19-29(4)37(32)25-39(45)43(53)48-41-11-12-47-42-33(21-31(22-38(41)42)20-30-9-7-6-8-10-30)26-49-13-15-50(16-14-49)44(54)40(46)24-36-27(2)17-34(51)18-28(36)3/h6-10,17-19,21-23,39-41,47,51-52H,5,11-16,20,24-26,45-46H2,1-4H3,(H,48,53)/t39-,40-,41+/m0/s1
InChIKeyZWRQDJRIUPZVBA-YZBUDRBASA-N
MW732.97 g/mol
LogP4.93
Rot. Bonds12

About (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

(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 (PubChem CID 134352102) has the molecular formula C44H56N6O4 and a molecular weight of 732.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134352102
Molecular FormulaC44H56N6O4
Molecular Weight732.97 g/mol
Exact Mass732.44
IUPAC Name(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
SMILESCCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2c(CN3CCN(C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)CC3)cc(Cc3ccccc3)cc21
InChIInChI=1S/C44H56N6O4/c1-5-32-23-35(52)19-29(4)37(32)25-39(45)43(53)48-41-11-12-47-42-33(21-31(22-38(41)42)20-30-9-7-6-8-10-30)26-49-13-15-50(16-14-49)44(54)40(46)24-36-27(2)17-34(51)18-28(36)3/h6-10,17-19,21-23,39-41,47,51-52H,5,11-16,20,24-26,45-46H2,1-4H3,(H,48,53)/t39-,40-,41+/m0/s1
InChIKeyZWRQDJRIUPZVBA-YZBUDRBASA-N
XLogP4.93
TPSA157.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 54.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
2-amino-N-(6-benzyl-8-propyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide
CID 134338621
2-amino-N-(6-benzyl-8-bromo-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-(6-benzyl-8-ethyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-[6-benzyl-8-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide;2-amino-N-[6-benzyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide;4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid;methane
CID 161479808
(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)-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-[(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)-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-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345137
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
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 155532589
(2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2c(CN3CCN(C(=O)[C@@H](N)Cc4c(C)cc(O)cc4C)CC3)cc(Cc3ccccc3)cc21.
What is the InChIKey of (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?
The InChIKey is ZWRQDJRIUPZVBA-YZBUDRBASA-N. The full InChI is InChI=1S/C44H56N6O4/c1-5-32-23-35(52)19-29(4)37(32)25-39(45)43(53)48-41-11-12-47-42-33(21-31(22-38(41)42)20-30-9-7-6-8-10-30)26-49-13-15-50(16-14-49)44(54)40(46)24-36-27(2)17-34(51)18-28(36)3/h6-10,17-19,21-23,39-41,47,51-52H,5,11-16,20,24-26,45-46H2,1-4H3,(H,48,53)/t39-,40-,41+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 732.97 g/mol, XLogP of 4.93, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134352102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).