propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate

C18H28N2O6 — CID 11793380

IUPACpropyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
SMILESCCCOC(=O)/C=C/C(=O)NCCCCNC(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C18H28N2O6/c1-3-13-25-17(23)9-7-15(21)19-11-5-6-12-20-16(22)8-10-18(24)26-14-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,21)(H,20,22)/b9-7+,10-8+
InChIKeyOTWHMUNFIAQCLF-FIFLTTCUSA-N
MW368.43 g/mol
LogP1.02
Rot. Bonds13

About propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate

propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate (PubChem CID 11793380) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate.

Molecular Properties

Compound Namepropyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
PubChem CID11793380
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Namepropyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate
SMILESCCCOC(=O)/C=C/C(=O)NCCCCNC(=O)/C=C/C(=O)OCCC
InChIInChI=1S/C18H28N2O6/c1-3-13-25-17(23)9-7-15(21)19-11-5-6-12-20-16(22)8-10-18(24)26-14-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,21)(H,20,22)/b9-7+,10-8+
InChIKeyOTWHMUNFIAQCLF-FIFLTTCUSA-N
XLogP1.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate 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

butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
1-O-ethyl 4-O-[4-(prop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 145264557
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 54177846
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
hexyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 139644335

Frequently Asked Questions

What is the IUPAC name of propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate?
The IUPAC name of propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate (CID 11793380) is propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate.
What is the SMILES notation for propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate?
The canonical SMILES for propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate is CCCOC(=O)/C=C/C(=O)NCCCCNC(=O)/C=C/C(=O)OCCC.
What is the InChIKey of propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate?
The InChIKey is OTWHMUNFIAQCLF-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-3-13-25-17(23)9-7-15(21)19-11-5-6-12-20-16(22)8-10-18(24)26-14-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,21)(H,20,22)/b9-7+,10-8+.
What are the key properties of propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate?
propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 1.02, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-4-oxo-4-[4-[[(E)-4-oxo-4-propoxybut-2-enoyl]amino]butylamino]but-2-enoate is sourced from PubChem (CID 11793380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).