[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C26H31N3O6 — CID 55305841

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C(C)C)cc1
InChIInChI=1S/C26H31N3O6/c1-7-33-20-10-8-19(9-11-20)25(31)27-24(15(2)3)26(32)34-14-22(30)21-12-16(4)29(18(21)6)23-13-17(5)35-28-23/h8-13,15,24H,7,14H2,1-6H3,(H,27,31)
InChIKeyNCDAVXYPJNASBS-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.97
Rot. Bonds10

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55305841) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55305841
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C(C)C)cc1
InChIInChI=1S/C26H31N3O6/c1-7-33-20-10-8-19(9-11-20)25(31)27-24(15(2)3)26(32)34-14-22(30)21-12-16(4)29(18(21)6)23-13-17(5)35-28-23/h8-13,15,24H,7,14H2,1-6H3,(H,27,31)
InChIKeyNCDAVXYPJNASBS-UHFFFAOYSA-N
XLogP3.97
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559
2-(4-bromophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7815687
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597915
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 40590557
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9492002
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 2099976
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 4314791
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 7826685
2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7949277
ethyl 2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 51072841

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55305841) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)C(C)C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is NCDAVXYPJNASBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-7-33-20-10-8-19(9-11-20)25(31)27-24(15(2)3)26(32)34-14-22(30)21-12-16(4)29(18(21)6)23-13-17(5)35-28-23/h8-13,15,24H,7,14H2,1-6H3,(H,27,31).
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 481.55 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55305841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).