12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid

C36H56N4O6 — CID 132504910

IUPAC12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)Nc1cccc2c(NC(=O)NCCCCCCCCCCCC(=O)O)cccc12
InChIInChI=1S/C36H56N4O6/c41-33(42)25-15-11-7-3-1-5-9-13-17-27-37-35(45)39-31-23-19-22-30-29(31)21-20-24-32(30)40-36(46)38-28-18-14-10-6-2-4-8-12-16-26-34(43)44/h19-24H,1-18,25-28H2,(H,41,42)(H,43,44)(H2,37,39,45)(H2,38,40,46)
InChIKeyIWRFQIOLIHHOCX-UHFFFAOYSA-N
MW640.87 g/mol
LogP9.05
Rot. Bonds26

About 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid

12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid (PubChem CID 132504910) has the molecular formula C36H56N4O6 and a molecular weight of 640.87 g/mol. Its IUPAC name is 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid.

Molecular Properties

Compound Name12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
PubChem CID132504910
Molecular FormulaC36H56N4O6
Molecular Weight640.87 g/mol
Exact Mass640.42
IUPAC Name12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNC(=O)Nc1cccc2c(NC(=O)NCCCCCCCCCCCC(=O)O)cccc12
InChIInChI=1S/C36H56N4O6/c41-33(42)25-15-11-7-3-1-5-9-13-17-27-37-35(45)39-31-23-19-22-30-29(31)21-20-24-32(30)40-36(46)38-28-18-14-10-6-2-4-8-12-16-26-34(43)44/h19-24H,1-18,25-28H2,(H,41,42)(H,43,44)(H2,37,39,45)(H2,38,40,46)
InChIKeyIWRFQIOLIHHOCX-UHFFFAOYSA-N
XLogP9.05
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 59.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
6-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
7-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153

Frequently Asked Questions

What is the IUPAC name of 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid?
The IUPAC name of 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid (CID 132504910) is 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid.
What is the SMILES notation for 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid?
The canonical SMILES for 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid is O=C(O)CCCCCCCCCCCNC(=O)Nc1cccc2c(NC(=O)NCCCCCCCCCCCC(=O)O)cccc12.
What is the InChIKey of 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid?
The InChIKey is IWRFQIOLIHHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N4O6/c41-33(42)25-15-11-7-3-1-5-9-13-17-27-37-35(45)39-31-23-19-22-30-29(31)21-20-24-32(30)40-36(46)38-28-18-14-10-6-2-4-8-12-16-26-34(43)44/h19-24H,1-18,25-28H2,(H,41,42)(H,43,44)(H2,37,39,45)(H2,38,40,46).
What are the key properties of 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid?
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid has a molecular weight of 640.87 g/mol, XLogP of 9.05, 26 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid is sourced from PubChem (CID 132504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).