12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid

C38H72N2O6 — CID 139798562

IUPAC12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72N2O6/c41-35(39-33-27-21-15-9-3-7-13-19-25-31-37(43)44)29-23-17-11-5-1-2-6-12-18-24-30-36(42)40-34-28-22-16-10-4-8-14-20-26-32-38(45)46/h1-34H2,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyYTAGFLRVFLNUIG-UHFFFAOYSA-N
MW653.00 g/mol
LogP9.87
Rot. Bonds37

About 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid

12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid (PubChem CID 139798562) has the molecular formula C38H72N2O6 and a molecular weight of 653.00 g/mol. Its IUPAC name is 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
PubChem CID139798562
Molecular FormulaC38H72N2O6
Molecular Weight653.00 g/mol
Exact Mass652.54
IUPAC Name12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H72N2O6/c41-35(39-33-27-21-15-9-3-7-13-19-25-31-37(43)44)29-23-17-11-5-1-2-6-12-18-24-30-36(42)40-34-28-22-16-10-4-8-14-20-26-32-38(45)46/h1-34H2,(H,39,41)(H,40,42)(H,43,44)(H,45,46)
InChIKeyYTAGFLRVFLNUIG-UHFFFAOYSA-N
XLogP9.87
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.00
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
7-[4-(methylamino)butanoylamino]heptanoic acid
CID 61158719
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
16-(butanoylamino)hexadecanoic acid
CID 118711043
11-(3-aminopropanoylamino)undecanoic acid
CID 170417456

Frequently Asked Questions

What is the IUPAC name of 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid?
The IUPAC name of 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid (CID 139798562) is 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid?
The InChIKey is YTAGFLRVFLNUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O6/c41-35(39-33-27-21-15-9-3-7-13-19-25-31-37(43)44)29-23-17-11-5-1-2-6-12-18-24-30-36(42)40-34-28-22-16-10-4-8-14-20-26-32-38(45)46/h1-34H2,(H,39,41)(H,40,42)(H,43,44)(H,45,46).
What are the key properties of 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid?
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid has a molecular weight of 653.00 g/mol, XLogP of 9.87, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid is sourced from PubChem (CID 139798562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).