[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C21H25FN2O4 — CID 9492002

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)n1C
InChIInChI=1S/C21H25FN2O4/c1-12(2)19(23-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)24(5)14(17)4/h6-10,12,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1
InChIKeyFWAYENDDSOSDDN-IBGZPJMESA-N
MW388.44 g/mol
LogP2.96
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 9492002) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID9492002
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)n1C
InChIInChI=1S/C21H25FN2O4/c1-12(2)19(23-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)24(5)14(17)4/h6-10,12,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1
InChIKeyFWAYENDDSOSDDN-IBGZPJMESA-N
XLogP2.96
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9492000
[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-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892816
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306215
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4242907
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[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
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564561
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 4314791

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 9492002) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is Cc1cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is FWAYENDDSOSDDN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-12(2)19(23-20(26)15-6-8-16(22)9-7-15)21(27)28-11-18(25)17-10-13(3)24(5)14(17)4/h6-10,12,19H,11H2,1-5H3,(H,23,26)/t19-/m0/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 388.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 9492002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).