[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H27N3O4 — CID 8699046

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H27N3O4/c1-14-13-18(15(2)26(14)21-10-11-21)5-12-22(28)30-16(3)23(29)25-20-8-6-19(7-9-20)24-17(4)27/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,24,27)(H,25,29)/b12-5+/t16-/m0/s1
InChIKeyOZMWYFYFLZINIM-SRXKAHCNSA-N
MW409.49 g/mol
LogP3.98
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 8699046) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID8699046
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1
InChIInChI=1S/C23H27N3O4/c1-14-13-18(15(2)26(14)21-10-11-21)5-12-22(28)30-16(3)23(29)25-20-8-6-19(7-9-20)24-17(4)27/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,24,27)(H,25,29)/b12-5+/t16-/m0/s1
InChIKeyOZMWYFYFLZINIM-SRXKAHCNSA-N
XLogP3.98
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308234
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699723
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308232
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308245
(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699528
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308241
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712741
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308176
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698419

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 8699046) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(C)n(C3CC3)c2C)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is OZMWYFYFLZINIM-SRXKAHCNSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14-13-18(15(2)26(14)21-10-11-21)5-12-22(28)30-16(3)23(29)25-20-8-6-19(7-9-20)24-17(4)27/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,24,27)(H,25,29)/b12-5+/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8699046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).