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
SMILESCCCC(=O)N(CCC(=O)OC)C1=CC(=C(C=C1C)C#CCNC2=CC=C(C=C2)C(=N)N)C
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
MW448.60 g/mol
LogP3.50
Rot. Bonds11

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 448.60 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 Weight448.60 g/mol
Exact Mass448.25
IUPAC Namemethyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
SMILESCCCC(=O)N(CCC(=O)OC)C1=CC(=C(C=C1C)C#CCNC2=CC=C(C=C2)C(=N)N)C
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
XLogP3.50
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity732

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.50
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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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 CCCC(=O)N(CCC(=O)OC)C1=CC(=C(C=C1C)C#CCNC2=CC=C(C=C2)C(=N)N)C.
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 448.60 g/mol, XLogP of 3.50, 11 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).