methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate

C26H32N4O3 — CID 18404838

IUPACmethyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(CCC(=O)OC)C(=O)CCC)cc2C)cc1
InChIInChI=1S/C26H32N4O3/c1-5-7-24(31)30(15-13-25(32)33-4)23-17-18(2)21(16-19(23)3)8-6-14-29-22-11-9-20(10-12-22)26(27)28/h9-12,16-17,29H,5,7,13-15H2,1-4H3,(H3,27,28)
InChIKeyASUFXVNLIOKKLE-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.75
Rot. Bonds9

About methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate

methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate (PubChem CID 18404838) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
PubChem CID18404838
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Namemethyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(CCC(=O)OC)C(=O)CCC)cc2C)cc1
InChIInChI=1S/C26H32N4O3/c1-5-7-24(31)30(15-13-25(32)33-4)23-17-18(2)21(16-19(23)3)8-6-14-29-22-11-9-20(10-12-22)26(27)28/h9-12,16-17,29H,5,7,13-15H2,1-4H3,(H3,27,28)
InChIKeyASUFXVNLIOKKLE-UHFFFAOYSA-N
XLogP3.75
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.75
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'}

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Related Compounds

3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
methyl 3-[4-[3-[4-(N'-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-N-(cyclopropanecarbonyl)-2,5-dimethylanilino]propanoate
CID 57135617
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
ethyl 4-[4-[3-[4-(N-butoxycarbonylcarbamimidoyl)anilino]prop-1-ynyl]-2,5-dimethyl-N-propan-2-ylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 173277499
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404889
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate?
The IUPAC name of methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate (CID 18404838) is methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate.
What is the SMILES notation for methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate?
The canonical SMILES for methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate is [H]/N=C(\N)c1ccc(NCC#Cc2cc(C)c(N(CCC(=O)OC)C(=O)CCC)cc2C)cc1.
What is the InChIKey of methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate?
The InChIKey is ASUFXVNLIOKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-5-7-24(31)30(15-13-25(32)33-4)23-17-18(2)21(16-19(23)3)8-6-14-29-22-11-9-20(10-12-22)26(27)28/h9-12,16-17,29H,5,7,13-15H2,1-4H3,(H3,27,28).
What are the key properties of methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate?
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate has a molecular weight of 448.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate is sourced from PubChem (CID 18404838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).