[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C22H23ClN4O5 — CID 41293164

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C22H23ClN4O5/c1-12-8-17(14(3)27(12)20-9-13(2)32-26-20)19(28)11-31-21(29)10-18(25-22(24)30)15-4-6-16(23)7-5-15/h4-9,18H,10-11H2,1-3H3,(H3,24,25,30)/t18-/m1/s1
InChIKeyUYKIIBHIZZBNGN-GOSISDBHSA-N
MW458.90 g/mol
LogP3.57
Rot. Bonds8

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 41293164) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID41293164
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)c2C)no1
InChIInChI=1S/C22H23ClN4O5/c1-12-8-17(14(3)27(12)20-9-13(2)32-26-20)19(28)11-31-21(29)10-18(25-22(24)30)15-4-6-16(23)7-5-15/h4-9,18H,10-11H2,1-3H3,(H3,24,25,30)/t18-/m1/s1
InChIKeyUYKIIBHIZZBNGN-GOSISDBHSA-N
XLogP3.57
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate 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

[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904842
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621067
[2-(2,5-diethylphenyl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606797
[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-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
[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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 31098948
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463430

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] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 41293164) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)C[C@@H](NC(N)=O)c3ccc(Cl)cc3)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is UYKIIBHIZZBNGN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-12-8-17(14(3)27(12)20-9-13(2)32-26-20)19(28)11-31-21(29)10-18(25-22(24)30)15-4-6-16(23)7-5-15/h4-9,18H,10-11H2,1-3H3,(H3,24,25,30)/t18-/m1/s1.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 458.90 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 41293164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).