(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide

C37H41N6O6+ — CID 87980375

IUPAC(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide
SMILESCC(C)[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N(CC=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C37H40N6O6/c1-25(2)32-35(48)43(29(21-26-11-7-5-8-12-26)34(47)41(19-20-44)36-39-37(3,4)24-49-36)30(27-13-9-6-10-14-27)22-42(32)33(46)28-15-17-40(18-16-28)23-31(38)45/h5-18,20,22,25,29,32H,19,21,23-24H2,1-4H3,(H-,38,45)/p+1/t29-,32+/m0/s1
InChIKeyARTCCPSTVBKFJD-BHDXBOSCSA-O
MW665.77 g/mol
LogP2.57
Rot. Bonds11

About (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide

(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide (PubChem CID 87980375) has the molecular formula C37H41N6O6+ and a molecular weight of 665.77 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide
PubChem CID87980375
Molecular FormulaC37H41N6O6+
Molecular Weight665.77 g/mol
Exact Mass665.31
IUPAC Name(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide
SMILESCC(C)[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N(CC=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C37H40N6O6/c1-25(2)32-35(48)43(29(21-26-11-7-5-8-12-26)34(47)41(19-20-44)36-39-37(3,4)24-49-36)30(27-13-9-6-10-14-27)22-42(32)33(46)28-15-17-40(18-16-28)23-31(38)45/h5-18,20,22,25,29,32H,19,21,23-24H2,1-4H3,(H-,38,45)/p+1/t29-,32+/m0/s1
InChIKeyARTCCPSTVBKFJD-BHDXBOSCSA-O
XLogP2.57
TPSA146.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]pyridine-4-Carboxamide
CID 11582999
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
CID 127029245
N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 134130615
N-{(S)-1-[(S)-1-((S)-1-Carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 44280703
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-3-ium-4-yl]methyl]cyclohexyl]pyridine-4-carboxamide
CID 117072218
Bz-4Pal-Lys-Phg-NH2
CID 122193250
N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-fluoropyridine-4-carboxamide
CID 11532656
2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide;iodide
CID 22284477
2-[3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 22284568
2-[(2S)-3-oxo-5-phenyl-2-propan-2-yl-1-(pyridine-4-carbonyl)-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 69748476
2-[(2S)-1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2R)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide iodide
CID 69749109
2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-phenyl-N-(3,3,3-trifluoro-2-oxopropyl)propanamide iodide
CID 69749111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide (CID 87980375) is (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide is CC(C)[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N(CC=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1.
What is the InChIKey of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide?
The InChIKey is ARTCCPSTVBKFJD-BHDXBOSCSA-O. The full InChI is InChI=1S/C37H40N6O6/c1-25(2)32-35(48)43(29(21-26-11-7-5-8-12-26)34(47)41(19-20-44)36-39-37(3,4)24-49-36)30(27-13-9-6-10-14-27)22-42(32)33(46)28-15-17-40(18-16-28)23-31(38)45/h5-18,20,22,25,29,32H,19,21,23-24H2,1-4H3,(H-,38,45)/p+1/t29-,32+/m0/s1.
What are the key properties of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide?
(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide has a molecular weight of 665.77 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-(2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 87980375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).