(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C28H36N4O3 — CID 142708783

IUPAC(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)C1)C(C)C
InChIInChI=1S/C28H36N4O3/c1-20(2)26(30-27(34)21(3)29-4)28(35)32-18-17-31(25(33)19-32)16-15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-18,20-21,24,26,29H,15-16,19H2,1-4H3,(H,30,34)/t21-,26-/m0/s1
InChIKeyOVAIXSXUMJIVEE-LVXARBLLSA-N
MW476.62 g/mol
LogP3.10
Rot. Bonds10

About (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 142708783) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID142708783
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)C1)C(C)C
InChIInChI=1S/C28H36N4O3/c1-20(2)26(30-27(34)21(3)29-4)28(35)32-18-17-31(25(33)19-32)16-15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-18,20-21,24,26,29H,15-16,19H2,1-4H3,(H,30,34)/t21-,26-/m0/s1
InChIKeyOVAIXSXUMJIVEE-LVXARBLLSA-N
XLogP3.10
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 53329492
(2S)-N-[2-[(2S)-2-benzyl-4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanamide
CID 142708779
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
2-(methylamino)-N-[(1S)-1-phenylethyl]propanamide
CID 63870086
2-(methylamino)-N-[(1R)-1-phenylethyl]propanamide
CID 78953244
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
N-methyl-4,4-diphenylbutanamide
CID 125470248
(2S)-2-(methylamino)-N-(1-phenylpropyl)propanamide
CID 165438311
(4S)-N-(2,2-diphenylethyl)-4-(3-fluorophenyl)-3-hydroxy-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 166861805

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 142708783) is (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)C1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is OVAIXSXUMJIVEE-LVXARBLLSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20(2)26(30-27(34)21(3)29-4)28(35)32-18-17-31(25(33)19-32)16-15-24(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,17-18,20-21,24,26,29H,15-16,19H2,1-4H3,(H,30,34)/t21-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 476.62 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 142708783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).