[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

C23H33N3O4 — CID 18230620

IUPAC[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
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)NC(C)CCCC(C)C)c2C)no1
InChIInChI=1S/C23H33N3O4/c1-15(2)8-7-9-16(3)24-22(27)14-29-23(28)11-10-20-12-17(4)26(19(20)6)21-13-18(5)30-25-21/h10-13,15-16H,7-9,14H2,1-6H3,(H,24,27)/b11-10+
InChIKeyYYZYDTMEHKKWAU-ZHACJKMWSA-N
MW415.53 g/mol
LogP4.28
Rot. Bonds10

About [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

[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 (PubChem CID 18230620) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID18230620
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[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
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)NC(C)CCCC(C)C)c2C)no1
InChIInChI=1S/C23H33N3O4/c1-15(2)8-7-9-16(3)24-22(27)14-29-23(28)11-10-20-12-17(4)26(19(20)6)21-13-18(5)30-25-21/h10-13,15-16H,7-9,14H2,1-6H3,(H,24,27)/b11-10+
InChIKeyYYZYDTMEHKKWAU-ZHACJKMWSA-N
XLogP4.28
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(-n2c(C)cc(/C=C/C(=O)OCC(=O)NC(C)CCCC(C)C)c2C)no1.
What is the InChIKey of [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?
The InChIKey is YYZYDTMEHKKWAU-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-15(2)8-7-9-16(3)24-22(27)14-29-23(28)11-10-20-12-17(4)26(19(20)6)21-13-18(5)30-25-21/h10-13,15-16H,7-9,14H2,1-6H3,(H,24,27)/b11-10+.
What are the key properties of [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?
[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 has a molecular weight of 415.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 18230620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).