(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H35N3O3 — CID 11744442

IUPAC(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCC1CCCCC1
InChIInChI=1S/C27H35N3O3/c28-24(16-20-10-12-23(31)13-11-20)27(33)30-18-22-9-5-4-8-21(22)17-25(30)26(32)29-15-14-19-6-2-1-3-7-19/h4-5,8-13,19,24-25,31H,1-3,6-7,14-18,28H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyONIXYETUXPMBJI-LOSJGSFVSA-N
MW449.60 g/mol
LogP3.30
Rot. Bonds7

About (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11744442) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11744442
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCC1CCCCC1
InChIInChI=1S/C27H35N3O3/c28-24(16-20-10-12-23(31)13-11-20)27(33)30-18-22-9-5-4-8-21(22)17-25(30)26(32)29-15-14-19-6-2-1-3-7-19/h4-5,8-13,19,24-25,31H,1-3,6-7,14-18,28H2,(H,29,32)/t24-,25+/m0/s1
InChIKeyONIXYETUXPMBJI-LOSJGSFVSA-N
XLogP3.30
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-[[(3R)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129365054
2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(E)-6-[[2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hex-3-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46865212
N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10225344
(3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-2-nitroso-3-phenylpropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154528632
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
phenyl N-[[2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]carbamate
CID 70103523
2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propanoic acid
CID 11828788
2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119557129
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
(3S)-2-[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 118293654
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-[4-[2-(4-phenylphenyl)ethylcarbamoyl]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoic acid
CID 45484027
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127028653

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11744442) is (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCC1CCCCC1.
What is the InChIKey of (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ONIXYETUXPMBJI-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H35N3O3/c28-24(16-20-10-12-23(31)13-11-20)27(33)30-18-22-9-5-4-8-21(22)17-25(30)26(32)29-15-14-19-6-2-1-3-7-19/h4-5,8-13,19,24-25,31H,1-3,6-7,14-18,28H2,(H,29,32)/t24-,25+/m0/s1.
What are the key properties of (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11744442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).