2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate

C25H36N2O6 — CID 4151115

IUPAC2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NCCOC(=O)C(CC=C)Cc1ccccc1
InChIInChI=1S/C25H36N2O6/c1-3-8-21(19-23(29)26-12-15-32-17-14-28)24(30)27-13-16-33-25(31)22(9-4-2)18-20-10-6-5-7-11-20/h3-7,10-11,21-22,28H,1-2,8-9,12-19H2,(H,26,29)(H,27,30)
InChIKeyLYDKGKARWPKZRH-UHFFFAOYSA-N
MW460.57 g/mol
LogP1.79
Rot. Bonds18

About 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate

2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate (PubChem CID 4151115) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
PubChem CID4151115
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Name2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate
SMILESC=CCC(CC(=O)NCCOCCO)C(=O)NCCOC(=O)C(CC=C)Cc1ccccc1
InChIInChI=1S/C25H36N2O6/c1-3-8-21(19-23(29)26-12-15-32-17-14-28)24(30)27-13-16-33-25(31)22(9-4-2)18-20-10-6-5-7-11-20/h3-7,10-11,21-22,28H,1-2,8-9,12-19H2,(H,26,29)(H,27,30)
InChIKeyLYDKGKARWPKZRH-UHFFFAOYSA-N
XLogP1.79
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-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

[(2S)-1-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 6606763
[(2S)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylpent-4-enoate
CID 6605988
[(2S)-1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylpent-4-enoate
CID 135739133
[(2R)-2-[[(2R)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607301
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] 2-benzylpent-4-enoate
CID 4639736
[(2R)-2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylpent-4-enoate
CID 135739016
[1-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]cyclopentyl]methyl (2S)-2-benzylpent-4-enoate
CID 135739158
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-methylpropyl] 2-benzylhex-5-enoate
CID 3599199
[2-[[(2S)-2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] (2R)-2-benzylhex-5-enoate
CID 135739186
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-3-(4-phenylmethoxyphenyl)propyl] 2-benzylpent-4-enoate
CID 4573063
N'-[2-(2-hydroxyethoxy)ethyl]-N-(2-hydroxy-2-phenylethyl)-2-prop-2-enylbutanediamide
CID 3635683
[2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
CID 3450394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate?
The IUPAC name of 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate (CID 4151115) is 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate.
What is the SMILES notation for 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate?
The canonical SMILES for 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate is C=CCC(CC(=O)NCCOCCO)C(=O)NCCOC(=O)C(CC=C)Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate?
The InChIKey is LYDKGKARWPKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-3-8-21(19-23(29)26-12-15-32-17-14-28)24(30)27-13-16-33-25(31)22(9-4-2)18-20-10-6-5-7-11-20/h3-7,10-11,21-22,28H,1-2,8-9,12-19H2,(H,26,29)(H,27,30).
What are the key properties of 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate?
2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate has a molecular weight of 460.57 g/mol, XLogP of 1.79, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]pent-4-enoylamino]ethyl 2-benzylpent-4-enoate is sourced from PubChem (CID 4151115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).