[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate

C25H40N4O8 — CID 90728181

IUPAC[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(CCC(=O)OCCC(=O)N(C)C)CN(CCC(=O)OCCC(=O)N(C)C)C(=O)C(=C)C
InChIInChI=1S/C25H40N4O8/c1-18(2)24(34)28(13-9-22(32)36-15-11-20(30)26(5)6)17-29(25(35)19(3)4)14-10-23(33)37-16-12-21(31)27(7)8/h1,3,9-17H2,2,4-8H3
InChIKeyPENKEURJARLKJT-UHFFFAOYSA-N
MW524.62 g/mol
LogP0.58
Rot. Bonds16

About [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate

[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate (PubChem CID 90728181) has the molecular formula C25H40N4O8 and a molecular weight of 524.62 g/mol. Its IUPAC name is [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate.

Molecular Properties

Compound Name[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate
PubChem CID90728181
Molecular FormulaC25H40N4O8
Molecular Weight524.62 g/mol
Exact Mass524.28
IUPAC Name[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate
SMILESC=C(C)C(=O)N(CCC(=O)OCCC(=O)N(C)C)CN(CCC(=O)OCCC(=O)N(C)C)C(=O)C(=C)C
InChIInChI=1S/C25H40N4O8/c1-18(2)24(34)28(13-9-22(32)36-15-11-20(30)26(5)6)17-29(25(35)19(3)4)14-10-23(33)37-16-12-21(31)27(7)8/h1,3,9-17H2,2,4-8H3
InChIKeyPENKEURJARLKJT-UHFFFAOYSA-N
XLogP0.58
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
[3-(dimethylamino)-3-oxopropyl] 2-methylpropanoate
CID 134364570
bis(3-methylbut-3-enyl) dodecanedioate
CID 142394349
methyl 3-[cyanomethyl(2-methylprop-2-enoyl)amino]propanoate
CID 177013208
[3-(dimethylamino)-3-oxopropyl] 3-(4-aminophenyl)propanoate
CID 61316212
methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
3-methoxy-N,N-dimethylpropanamide
CID 159478663
3-[2-[2-[2-[3-(dimethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-N,N-dimethylpropanamide
CID 71364213
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
(4-methyl-3-oxopent-4-enyl) butanoate
CID 170015933
azane;N,N,2-trimethylprop-2-enamide
CID 162327856
chloromethyl 4-(dimethylamino)-4-oxobutanoate
CID 19735984

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate?
The IUPAC name of [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate (CID 90728181) is [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate.
What is the SMILES notation for [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate?
The canonical SMILES for [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate is C=C(C)C(=O)N(CCC(=O)OCCC(=O)N(C)C)CN(CCC(=O)OCCC(=O)N(C)C)C(=O)C(=C)C.
What is the InChIKey of [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate?
The InChIKey is PENKEURJARLKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O8/c1-18(2)24(34)28(13-9-22(32)36-15-11-20(30)26(5)6)17-29(25(35)19(3)4)14-10-23(33)37-16-12-21(31)27(7)8/h1,3,9-17H2,2,4-8H3.
What are the key properties of [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate?
[3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate has a molecular weight of 524.62 g/mol, XLogP of 0.58, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-3-oxopropyl] 3-[[[3-[3-(dimethylamino)-3-oxopropoxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]methyl-(2-methylprop-2-enoyl)amino]propanoate is sourced from PubChem (CID 90728181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).