[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C28H35N3O5 — CID 4845875

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C28H35N3O5/c1-17(2)23(30-24(33)18-12-14-19(15-13-18)27(3,4)5)25(34)36-16-22(32)31-21-11-9-8-10-20(21)29-26(35)28(31,6)7/h8-15,17,23H,16H2,1-7H3,(H,29,35)(H,30,33)
InChIKeySMDSJRKKEFPFRY-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.05
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 4845875) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID4845875
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C28H35N3O5/c1-17(2)23(30-24(33)18-12-14-19(15-13-18)27(3,4)5)25(34)36-16-22(32)31-21-11-9-8-10-20(21)29-26(35)28(31,6)7/h8-15,17,23H,16H2,1-7H3,(H,29,35)(H,30,33)
InChIKeySMDSJRKKEFPFRY-UHFFFAOYSA-N
XLogP4.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4785369
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7873552
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 41001150
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306186
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 6213330
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751562
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4299626
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926912

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 4845875) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is SMDSJRKKEFPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-17(2)23(30-24(33)18-12-14-19(15-13-18)27(3,4)5)25(34)36-16-22(32)31-21-11-9-8-10-20(21)29-26(35)28(31,6)7/h8-15,17,23H,16H2,1-7H3,(H,29,35)(H,30,33).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 493.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 4845875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).