2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid

C33H59N3O4 — CID 11519728

IUPAC2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid
SMILESCCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C33H59N3O4/c1-2-3-4-5-11-14-17-29(31(38)39)35-30(37)18-15-12-9-7-6-8-10-13-16-19-34-32(40)36-33-23-26-20-27(24-33)22-28(21-26)25-33/h26-29H,2-25H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40)
InChIKeyGCBZVCHTUVZTEP-UHFFFAOYSA-N
MW561.85 g/mol
LogP7.48
Rot. Bonds22

About 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid

2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid (PubChem CID 11519728) has the molecular formula C33H59N3O4 and a molecular weight of 561.85 g/mol. Its IUPAC name is 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid.

Molecular Properties

Compound Name2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid
PubChem CID11519728
Molecular FormulaC33H59N3O4
Molecular Weight561.85 g/mol
Exact Mass561.45
IUPAC Name2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid
SMILESCCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C33H59N3O4/c1-2-3-4-5-11-14-17-29(31(38)39)35-30(37)18-15-12-9-7-6-8-10-13-16-19-34-32(40)36-33-23-26-20-27(24-33)22-28(21-26)25-33/h26-29H,2-25H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40)
InChIKeyGCBZVCHTUVZTEP-UHFFFAOYSA-N
XLogP7.48
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.85
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid?
The IUPAC name of 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid (CID 11519728) is 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid.
What is the SMILES notation for 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid?
The canonical SMILES for 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid is CCCCCCCCC(NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid?
The InChIKey is GCBZVCHTUVZTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N3O4/c1-2-3-4-5-11-14-17-29(31(38)39)35-30(37)18-15-12-9-7-6-8-10-13-16-19-34-32(40)36-33-23-26-20-27(24-33)22-28(21-26)25-33/h26-29H,2-25H2,1H3,(H,35,37)(H,38,39)(H2,34,36,40).
What are the key properties of 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid?
2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid has a molecular weight of 561.85 g/mol, XLogP of 7.48, 22 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1-adamantylcarbamoylamino)dodecanoylamino]decanoic acid is sourced from PubChem (CID 11519728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).