4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

C23H40N4O8 — CID 89444985

IUPAC4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(=O)NCCCCCCCCCCCNC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C23H40N4O8/c28-18(10-12-22(32)33)26-16-20(30)24-14-8-6-4-2-1-3-5-7-9-15-25-21(31)17-27-19(29)11-13-23(34)35/h1-17H2,(H,24,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33)(H,34,35)
InChIKeyOEXLQDYQLRWFOA-UHFFFAOYSA-N
MW500.59 g/mol
LogP0.69
Rot. Bonds22

About 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 89444985) has the molecular formula C23H40N4O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID89444985
Molecular FormulaC23H40N4O8
Molecular Weight500.59 g/mol
Exact Mass500.28
IUPAC Name4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCC(=O)NCCCCCCCCCCCNC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C23H40N4O8/c28-18(10-12-22(32)33)26-16-20(30)24-14-8-6-4-2-1-3-5-7-9-15-25-21(31)17-27-19(29)11-13-23(34)35/h1-17H2,(H,24,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33)(H,34,35)
InChIKeyOEXLQDYQLRWFOA-UHFFFAOYSA-N
XLogP0.69
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
ethane;4-oxo-4-[[2-oxo-2-(5-oxohexylamino)ethyl]amino]butanoic acid
CID 144872534
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
4-[5-(carboxymethylcarbamoylamino)pentylamino]-4-oxobutanoic acid
CID 144662946
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
4-[5-(methylamino)pentylamino]-4-oxobutanoic acid;yttrium
CID 59926153
6-[(2-acetamidoacetyl)amino]hexanoic acid
CID 24693828
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 89444985) is 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCC(=O)NCCCCCCCCCCCNC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is OEXLQDYQLRWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O8/c28-18(10-12-22(32)33)26-16-20(30)24-14-8-6-4-2-1-3-5-7-9-15-25-21(31)17-27-19(29)11-13-23(34)35/h1-17H2,(H,24,30)(H,25,31)(H,26,28)(H,27,29)(H,32,33)(H,34,35).
What are the key properties of 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 500.59 g/mol, XLogP of 0.69, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89444985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).