methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate

C15H24N2O5 — CID 143504887

IUPACmethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate
SMILESC=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC
InChIInChI=1S/C15H24N2O5/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21)/b12-8-
InChIKeyHKUSRIKMWJOFTG-WQLSENKSSA-N
MW312.37 g/mol
LogP0.97
Rot. Bonds11

About methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate

methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate (PubChem CID 143504887) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate
PubChem CID143504887
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namemethyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate
SMILESC=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC
InChIInChI=1S/C15H24N2O5/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21)/b12-8-
InChIKeyHKUSRIKMWJOFTG-WQLSENKSSA-N
XLogP0.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate 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 methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate?
The IUPAC name of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate (CID 143504887) is methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate is C=C/C=C(\O)C(=O)NCC(=O)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate?
The InChIKey is HKUSRIKMWJOFTG-WQLSENKSSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-3-8-12(18)15(21)17-11-13(19)16-10-7-5-4-6-9-14(20)22-2/h3,8,18H,1,4-7,9-11H2,2H3,(H,16,19)(H,17,21)/b12-8-.
What are the key properties of methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate?
methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate has a molecular weight of 312.37 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]heptanoate is sourced from PubChem (CID 143504887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).