prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate

C29H47N3O8 — CID 176769454

IUPACprop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
SMILESC=CCOC(=O)CCN(CCC(=O)OCC=C)CCN(C)CCN(CCC(=O)OCC=C)CCC(=O)OCC=C
InChIInChI=1S/C29H47N3O8/c1-6-22-37-26(33)10-14-31(15-11-27(34)38-23-7-2)20-18-30(5)19-21-32(16-12-28(35)39-24-8-3)17-13-29(36)40-25-9-4/h6-9H,1-4,10-25H2,5H3
InChIKeyCQAWHHAZGULBFW-UHFFFAOYSA-N
MW565.71 g/mol
LogP2.00
Rot. Bonds26

About prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate

prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate (PubChem CID 176769454) has the molecular formula C29H47N3O8 and a molecular weight of 565.71 g/mol. Its IUPAC name is prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
PubChem CID176769454
Molecular FormulaC29H47N3O8
Molecular Weight565.71 g/mol
Exact Mass565.34
IUPAC Nameprop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate
SMILESC=CCOC(=O)CCN(CCC(=O)OCC=C)CCN(C)CCN(CCC(=O)OCC=C)CCC(=O)OCC=C
InChIInChI=1S/C29H47N3O8/c1-6-22-37-26(33)10-14-31(15-11-27(34)38-23-7-2)20-18-30(5)19-21-32(16-12-28(35)39-24-8-3)17-13-29(36)40-25-9-4/h6-9H,1-4,10-25H2,5H3
InChIKeyCQAWHHAZGULBFW-UHFFFAOYSA-N
XLogP2.00
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
methyl 3-[2-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-propylamino]ethyl-methylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 90207709
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
prop-2-enyl 3-(2,2-dimethylhydrazinyl)propanoate;sulfuric acid
CID 87301528
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 159593624
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
prop-2-enyl 3-tris(3-oxo-3-prop-2-enoxypropyl)stannylpropanoate
CID 23330193
prop-2-enyl 4-hydroxybutanoate
CID 11367059

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The IUPAC name of prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate (CID 176769454) is prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate.
What is the SMILES notation for prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The canonical SMILES for prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate is C=CCOC(=O)CCN(CCC(=O)OCC=C)CCN(C)CCN(CCC(=O)OCC=C)CCC(=O)OCC=C.
What is the InChIKey of prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
The InChIKey is CQAWHHAZGULBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O8/c1-6-22-37-26(33)10-14-31(15-11-27(34)38-23-7-2)20-18-30(5)19-21-32(16-12-28(35)39-24-8-3)17-13-29(36)40-25-9-4/h6-9H,1-4,10-25H2,5H3.
What are the key properties of prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate?
prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate has a molecular weight of 565.71 g/mol, XLogP of 2.00, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2-[2-[bis(3-oxo-3-prop-2-enoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-prop-2-enoxypropyl)amino]propanoate is sourced from PubChem (CID 176769454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).