(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide

C24H28N4O3 — CID 10742481

IUPAC(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1nc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1Cc1ccccc1
InChIInChI=1S/C24H28N4O3/c1-16-22(15-17-6-3-2-4-7-17)28-24(31)21(27-16)8-5-13-26-23(30)20(25)14-18-9-11-19(29)12-10-18/h2-4,6-7,9-12,20,29H,5,8,13-15,25H2,1H3,(H,26,30)(H,28,31)/t20-/m0/s1
InChIKeyPHRGRHTXPVCSQV-FQEVSTJZSA-N
MW420.51 g/mol
LogP1.99
Rot. Bonds9

About (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 10742481) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID10742481
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1nc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1Cc1ccccc1
InChIInChI=1S/C24H28N4O3/c1-16-22(15-17-6-3-2-4-7-17)28-24(31)21(27-16)8-5-13-26-23(30)20(25)14-18-9-11-19(29)12-10-18/h2-4,6-7,9-12,20,29H,5,8,13-15,25H2,1H3,(H,26,30)(H,28,31)/t20-/m0/s1
InChIKeyPHRGRHTXPVCSQV-FQEVSTJZSA-N
XLogP1.99
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)butyl]-3-(4-hydroxyphenyl)propanamide
CID 10838123
(2S)-2-amino-N-[2-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 10575219
2-amino-N-[3-[5-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]propyl]-3-(4-hydroxyphenyl)propanamide;dihydrochloride
CID 90664526
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[3-[5-methyl-2-oxo-6-(2-phenylethyl)-1H-pyrazin-3-yl]propylamino]-1-oxopropan-2-yl]carbamate
CID 10721069
2-amino-N-[4-[6-[3-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H-pyrazin-3-yl]butyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10416429
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-[5-[4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butyl]-3-methyl-6-oxo-1H-pyrazin-2-yl]butylamino]-1-oxopropan-2-yl]carbamate
CID 11803355
(2S)-2-amino-N-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
1-[(4-hydroxyphenyl)methyl]-3-[4-[3-methyl-5-(2-methylpropyl)-6-oxo-1H-pyrazin-2-yl]butyl]urea
CID 100918248
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide (CID 10742481) is (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide is Cc1nc(CCCNC(=O)[C@@H](N)Cc2ccc(O)cc2)c(=O)[nH]c1Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is PHRGRHTXPVCSQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-22(15-17-6-3-2-4-7-17)28-24(31)21(27-16)8-5-13-26-23(30)20(25)14-18-9-11-19(29)12-10-18/h2-4,6-7,9-12,20,29H,5,8,13-15,25H2,1H3,(H,26,30)(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 420.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(6-benzyl-5-methyl-2-oxo-1H-pyrazin-3-yl)propyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 10742481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).