ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate

C28H34N4O3 — CID 18404956

IUPACethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C3CCC3)cc2C)cc1
InChIInChI=1S/C28H34N4O3/c1-4-35-27(34)15-14-26(33)32(24-8-5-9-24)25-18-19(2)22(17-20(25)3)7-6-16-31-23-12-10-21(11-13-23)28(29)30/h10-13,17-18,24,31H,4-5,8-9,14-16H2,1-3H3,(H3,29,30)
InChIKeyGKXXCWJALJAJGM-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.28
Rot. Bonds9

About ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate

ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate (PubChem CID 18404956) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
PubChem CID18404956
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nameethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C3CCC3)cc2C)cc1
InChIInChI=1S/C28H34N4O3/c1-4-35-27(34)15-14-26(33)32(24-8-5-9-24)25-18-19(2)22(17-20(25)3)7-6-16-31-23-12-10-21(11-13-23)28(29)30/h10-13,17-18,24,31H,4-5,8-9,14-16H2,1-3H3,(H3,29,30)
InChIKeyGKXXCWJALJAJGM-UHFFFAOYSA-N
XLogP4.28
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate
CID 10279051
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate (CID 18404956) is ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(C(=O)CCC(=O)OCC)C3CCC3)cc2C)cc1.
What is the InChIKey of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate?
The InChIKey is GKXXCWJALJAJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-35-27(34)15-14-26(33)32(24-8-5-9-24)25-18-19(2)22(17-20(25)3)7-6-16-31-23-12-10-21(11-13-23)28(29)30/h10-13,17-18,24,31H,4-5,8-9,14-16H2,1-3H3,(H3,29,30).
What are the key properties of ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate?
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate has a molecular weight of 474.61 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate is sourced from PubChem (CID 18404956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).