ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate

C24H31N3O4 — CID 5161014

IUPACethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CCC(=O)OCC
InChIInChI=1S/C24H31N3O4/c1-4-15-26(22(28)13-14-24(30)31-5-2)19-23(29)27(17-20-10-7-6-8-11-20)18-21-12-9-16-25(21)3/h4,6-12,16H,1,5,13-15,17-19H2,2-3H3
InChIKeyFZSYVHBMZLNYBW-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.91
Rot. Bonds12

About ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate

ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate (PubChem CID 5161014) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
PubChem CID5161014
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CCC(=O)OCC
InChIInChI=1S/C24H31N3O4/c1-4-15-26(22(28)13-14-24(30)31-5-2)19-23(29)27(17-20-10-7-6-8-11-20)18-21-12-9-16-25(21)3/h4,6-12,16H,1,5,13-15,17-19H2,2-3H3
InChIKeyFZSYVHBMZLNYBW-UHFFFAOYSA-N
XLogP2.91
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-methylpyrrol-2-yl)methyl-prop-2-enylamino]-4-oxobutanoate
CID 42759938
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-prop-2-enylbenzamide
CID 4222095
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3582941
ethyl 4-[2-methoxyethyl-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4553190
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 4569651
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate (CID 5161014) is ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate?
The InChIKey is FZSYVHBMZLNYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-4-15-26(22(28)13-14-24(30)31-5-2)19-23(29)27(17-20-10-7-6-8-11-20)18-21-12-9-16-25(21)3/h4,6-12,16H,1,5,13-15,17-19H2,2-3H3.
What are the key properties of ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate?
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate has a molecular weight of 425.53 g/mol, XLogP of 2.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate is sourced from PubChem (CID 5161014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).