propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate

C29H35N3O6 — CID 150341104

IUPACpropan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)NC(O)(C(=O)OC(C)C)[C@H](Cc1ccccc1)N1C(=O)C(C)(C)N(C(C)=O)C=C1c1ccccc1
InChIInChI=1S/C29H35N3O6/c1-19(2)38-27(36)29(37,30-20(3)33)25(17-22-13-9-7-10-14-22)32-24(23-15-11-8-12-16-23)18-31(21(4)34)28(5,6)26(32)35/h7-16,18-19,25,37H,17H2,1-6H3,(H,30,33)/t25-,29?/m0/s1
InChIKeyGRSODPPPBQZMEX-GMMLNUAGSA-N
MW521.61 g/mol
LogP2.84
Rot. Bonds8

About propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate

propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate (PubChem CID 150341104) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate
PubChem CID150341104
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Namepropan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate
SMILESCC(=O)NC(O)(C(=O)OC(C)C)[C@H](Cc1ccccc1)N1C(=O)C(C)(C)N(C(C)=O)C=C1c1ccccc1
InChIInChI=1S/C29H35N3O6/c1-19(2)38-27(36)29(37,30-20(3)33)25(17-22-13-9-7-10-14-22)32-24(23-15-11-8-12-16-23)18-31(21(4)34)28(5,6)26(32)35/h7-16,18-19,25,37H,17H2,1-6H3,(H,30,33)/t25-,29?/m0/s1
InChIKeyGRSODPPPBQZMEX-GMMLNUAGSA-N
XLogP2.84
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S)-3-acetamido-3-hydroxy-4-oxo-1-phenyl-4-propan-2-yloxybutan-2-yl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 151784187
N-[(2S)-2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 151522799
N-[(2S)-2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 151166410
N-[(2S)-2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-1-(4,5-dihydro-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropyl]acetamide
CID 150682020
N-[(2S)-1-cyano-1-hydroxy-2-[(2R)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
CID 152701262
N-[3-[1-benzoyl-5-(3-methoxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]-1,1,1-trifluoro-2-hydroxy-4-phenylbutan-2-yl]acetamide
CID 150157905
N-[(2S)-2-[(2R)-1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-1-hydroxy-3-phenylpropyl]acetamide
CID 150398217
propan-2-yl (3S)-3-acetamido-2-oxo-3-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-4-phenylbutanoate
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propan-2-yl 2-(chloroamino)-3-phenylpropanoate
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N-[(2S)-1-hydroxy-2-[1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-phenylpropyl]acetamide
CID 151050685

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate?
The IUPAC name of propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate (CID 150341104) is propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate is CC(=O)NC(O)(C(=O)OC(C)C)[C@H](Cc1ccccc1)N1C(=O)C(C)(C)N(C(C)=O)C=C1c1ccccc1.
What is the InChIKey of propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate?
The InChIKey is GRSODPPPBQZMEX-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-19(2)38-27(36)29(37,30-20(3)33)25(17-22-13-9-7-10-14-22)32-24(23-15-11-8-12-16-23)18-31(21(4)34)28(5,6)26(32)35/h7-16,18-19,25,37H,17H2,1-6H3,(H,30,33)/t25-,29?/m0/s1.
What are the key properties of propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate?
propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate has a molecular weight of 521.61 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-2-acetamido-3-(4-acetyl-3,3-dimethyl-2-oxo-6-phenylpyrazin-1-yl)-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 150341104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).