methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C19H21N3O5 — CID 55492124

IUPACmethyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(C(N)=O)c2ccccc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H21N3O5/c1-10-15(19(26)27-3)13(21-16(10)11(2)23)9-14(24)22-17(18(20)25)12-7-5-4-6-8-12/h4-8,17,21H,9H2,1-3H3,(H2,20,25)(H,22,24)
InChIKeyWHMRDCSLGDCVHE-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.20
Rot. Bonds7

About methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55492124) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55492124
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC(C(N)=O)c2ccccc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H21N3O5/c1-10-15(19(26)27-3)13(21-16(10)11(2)23)9-14(24)22-17(18(20)25)12-7-5-4-6-8-12/h4-8,17,21H,9H2,1-3H3,(H2,20,25)(H,22,24)
InChIKeyWHMRDCSLGDCVHE-UHFFFAOYSA-N
XLogP1.20
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 51315314
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51273218
methyl 5-acetyl-2-[2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55572675
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51232305
methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 166434895

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55492124) is methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NC(C(N)=O)c2ccccc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is WHMRDCSLGDCVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-10-15(19(26)27-3)13(21-16(10)11(2)23)9-14(24)22-17(18(20)25)12-7-5-4-6-8-12/h4-8,17,21H,9H2,1-3H3,(H2,20,25)(H,22,24).
What are the key properties of methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55492124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).