3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide

C16H30N4O2S — CID 134600293

IUPAC3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide
SMILESC=C(CNCCN)SC(=C)NC(=O)CCN(C(C)=O)C(C)CC
InChIInChI=1S/C16H30N4O2S/c1-6-12(2)20(15(5)21)10-7-16(22)19-14(4)23-13(3)11-18-9-8-17/h12,18H,3-4,6-11,17H2,1-2,5H3,(H,19,22)
InChIKeyFJOBRIZBONQRCS-UHFFFAOYSA-N
MW342.51 g/mol
LogP1.41
Rot. Bonds12

About 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide

3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide (PubChem CID 134600293) has the molecular formula C16H30N4O2S and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide.

Molecular Properties

Compound Name3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide
PubChem CID134600293
Molecular FormulaC16H30N4O2S
Molecular Weight342.51 g/mol
Exact Mass342.21
IUPAC Name3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide
SMILESC=C(CNCCN)SC(=C)NC(=O)CCN(C(C)=O)C(C)CC
InChIInChI=1S/C16H30N4O2S/c1-6-12(2)20(15(5)21)10-7-16(22)19-14(4)23-13(3)11-18-9-8-17/h12,18H,3-4,6-11,17H2,1-2,5H3,(H,19,22)
InChIKeyFJOBRIZBONQRCS-UHFFFAOYSA-N
XLogP1.41
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide?
The IUPAC name of 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide (CID 134600293) is 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide.
What is the SMILES notation for 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide?
The canonical SMILES for 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide is C=C(CNCCN)SC(=C)NC(=O)CCN(C(C)=O)C(C)CC.
What is the InChIKey of 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide?
The InChIKey is FJOBRIZBONQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S/c1-6-12(2)20(15(5)21)10-7-16(22)19-14(4)23-13(3)11-18-9-8-17/h12,18H,3-4,6-11,17H2,1-2,5H3,(H,19,22).
What are the key properties of 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide?
3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide has a molecular weight of 342.51 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(butan-2-yl)amino]-N-[1-[3-(2-aminoethylamino)prop-1-en-2-ylsulfanyl]ethenyl]propanamide is sourced from PubChem (CID 134600293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).