[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

C22H29N3O4 — CID 9384182

IUPAC[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)N3CCCCCC3)c2C)no1
InChIInChI=1S/C22H29N3O4/c1-15-13-19(17(3)25(15)20-14-16(2)29-23-20)9-10-21(26)28-18(4)22(27)24-11-7-5-6-8-12-24/h9-10,13-14,18H,5-8,11-12H2,1-4H3/b10-9+/t18-/m0/s1
InChIKeyRONUEMSZFNPLSO-BBVFFXRHSA-N
MW399.49 g/mol
LogP3.74
Rot. Bonds5

About [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 9384182) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
PubChem CID9384182
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)N3CCCCCC3)c2C)no1
InChIInChI=1S/C22H29N3O4/c1-15-13-19(17(3)25(15)20-14-16(2)29-23-20)9-10-21(26)28-18(4)22(27)24-11-7-5-6-8-12-24/h9-10,13-14,18H,5-8,11-12H2,1-4H3/b10-9+/t18-/m0/s1
InChIKeyRONUEMSZFNPLSO-BBVFFXRHSA-N
XLogP3.74
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
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CID 43022303
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18230620
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8647827
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 24517387
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852611
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18205606
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790147
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652562
[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78835942
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 9384182) is [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is Cc1cc(-n2c(C)cc(/C=C/C(=O)O[C@@H](C)C(=O)N3CCCCCC3)c2C)no1.
What is the InChIKey of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is RONUEMSZFNPLSO-BBVFFXRHSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-13-19(17(3)25(15)20-14-16(2)29-23-20)9-10-21(26)28-18(4)22(27)24-11-7-5-6-8-12-24/h9-10,13-14,18H,5-8,11-12H2,1-4H3/b10-9+/t18-/m0/s1.
What are the key properties of [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 399.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 9384182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).