(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide

C37H41BrN6O6 — CID 87980153

IUPAC(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide
SMILESCC(C)[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N(CC=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1ccc[n+](CC(N)=O)c1.[Br-]
InChIInChI=1S/C37H40N6O6.BrH/c1-25(2)32-35(48)43(29(20-26-12-7-5-8-13-26)34(47)41(18-19-44)36-39-37(3,4)24-49-36)30(27-14-9-6-10-15-27)22-42(32)33(46)28-16-11-17-40(21-28)23-31(38)45;/h5-17,19,21-22,25,29,32H,18,20,23-24H2,1-4H3,(H-,38,45);1H/t29-,32+;/m0./s1
InChIKeyQUSMOMLFLPQAHA-KFQHOENESA-N
MW745.68 g/mol
LogP-0.43
Rot. Bonds11

About (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide

(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide (PubChem CID 87980153) has the molecular formula C37H41BrN6O6 and a molecular weight of 745.68 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide
PubChem CID87980153
Molecular FormulaC37H41BrN6O6
Molecular Weight745.68 g/mol
Exact Mass744.23
IUPAC Name(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide
SMILESCC(C)[C@@H]1C(=O)N([C@@H](Cc2ccccc2)C(=O)N(CC=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1ccc[n+](CC(N)=O)c1.[Br-]
InChIInChI=1S/C37H40N6O6.BrH/c1-25(2)32-35(48)43(29(20-26-12-7-5-8-13-26)34(47)41(18-19-44)36-39-37(3,4)24-49-36)30(27-14-9-6-10-15-27)22-42(32)33(46)28-16-11-17-40(21-28)23-31(38)45;/h5-17,19,21-22,25,29,32H,18,20,23-24H2,1-4H3,(H-,38,45);1H/t29-,32+;/m0./s1
InChIKeyQUSMOMLFLPQAHA-KFQHOENESA-N
XLogP-0.43
TPSA146.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.68
LogP ≤ 5-0.43
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'}

Analyze (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-3-carboxamide
CID 134130468
N-{(S)-1-[(S)-1-((S)-1-Carbamoyl-2-phenyl-ethylcarbamoyl)-4-guanidino-butylcarbamoyl]-2-cyclohexyl-ethyl}-nicotinamide
CID 44280804
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(cyclohexanecarbonyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 7164908
N-(3-morpholin-4-ylpropyl)-N-[1-oxo-2-phenyl-1-(prop-2-enylamino)propan-2-yl]pyridine-3-carboxamide
CID 44442842
N-(1-phenylethyl)-N-[1-(prop-2-enylcarbamoyl)cyclohexyl]pyridine-3-carboxamide
CID 44442848
N-[1-benzyl-4-(prop-2-enylcarbamoyl)piperidin-4-yl]-N-(1-phenylethyl)pyridine-3-carboxamide
CID 44442856
nicotinoyl-Phe-Ile-Arg-NH2
CID 46879333
nicotinoyl-Phe-Ile-Arg-OMe
CID 46879396
1-Benzyl-3-(2-isobutyrylamino-4-oxo-6,7-diphenyl-4,6,7,8-tetrahydro-3H-pteridine-5-carbonyl)-pyridinium
CID 136035301
N-[(1-benzylpyridinium-3-yl)carbonyl]phenylalanylalaninamide bromide
CID 355909
(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 11887592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide?
The IUPAC name of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide (CID 87980153) is (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide.
What is the SMILES notation for (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide?
The canonical SMILES for (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide 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)c1ccc[n+](CC(N)=O)c1.[Br-].
What is the InChIKey of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide?
The InChIKey is QUSMOMLFLPQAHA-KFQHOENESA-N. The full InChI is InChI=1S/C37H40N6O6.BrH/c1-25(2)32-35(48)43(29(20-26-12-7-5-8-13-26)34(47)41(18-19-44)36-39-37(3,4)24-49-36)30(27-14-9-6-10-15-27)22-42(32)33(46)28-16-11-17-40(21-28)23-31(38)45;/h5-17,19,21-22,25,29,32H,18,20,23-24H2,1-4H3,(H-,38,45);1H/t29-,32+;/m0./s1.
What are the key properties of (2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide?
(2S)-2-[(2R)-1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-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 bromide has a molecular weight of 745.68 g/mol, XLogP of -0.43, 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-3-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 bromide is sourced from PubChem (CID 87980153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).