2-amino-4-carbamoyl-3-octadecyldocosanoic acid

C41H82N2O3 — CID 174616546

IUPAC2-amino-4-carbamoyl-3-octadecyldocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(N)=O)C(CCCCCCCCCCCCCCCCCC)C(N)C(=O)O
InChIInChI=1S/C41H82N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(42)41(45)46)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,42H2,1-2H3,(H2,43,44)(H,45,46)
InChIKeyWFBGOGWNEQKBPO-UHFFFAOYSA-N
MW651.12 g/mol
LogP12.42
Rot. Bonds38

About 2-amino-4-carbamoyl-3-octadecyldocosanoic acid

2-amino-4-carbamoyl-3-octadecyldocosanoic acid (PubChem CID 174616546) has the molecular formula C41H82N2O3 and a molecular weight of 651.12 g/mol. Its IUPAC name is 2-amino-4-carbamoyl-3-octadecyldocosanoic acid.

Molecular Properties

Compound Name2-amino-4-carbamoyl-3-octadecyldocosanoic acid
PubChem CID174616546
Molecular FormulaC41H82N2O3
Molecular Weight651.12 g/mol
Exact Mass650.63
IUPAC Name2-amino-4-carbamoyl-3-octadecyldocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(N)=O)C(CCCCCCCCCCCCCCCCCC)C(N)C(=O)O
InChIInChI=1S/C41H82N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(42)41(45)46)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,42H2,1-2H3,(H2,43,44)(H,45,46)
InChIKeyWFBGOGWNEQKBPO-UHFFFAOYSA-N
XLogP12.42
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-carbamoyl-3-octadecyldocosanoic acid?
The IUPAC name of 2-amino-4-carbamoyl-3-octadecyldocosanoic acid (CID 174616546) is 2-amino-4-carbamoyl-3-octadecyldocosanoic acid.
What is the SMILES notation for 2-amino-4-carbamoyl-3-octadecyldocosanoic acid?
The canonical SMILES for 2-amino-4-carbamoyl-3-octadecyldocosanoic acid is CCCCCCCCCCCCCCCCCCC(C(N)=O)C(CCCCCCCCCCCCCCCCCC)C(N)C(=O)O.
What is the InChIKey of 2-amino-4-carbamoyl-3-octadecyldocosanoic acid?
The InChIKey is WFBGOGWNEQKBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39(42)41(45)46)38(40(43)44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36,42H2,1-2H3,(H2,43,44)(H,45,46).
What are the key properties of 2-amino-4-carbamoyl-3-octadecyldocosanoic acid?
2-amino-4-carbamoyl-3-octadecyldocosanoic acid has a molecular weight of 651.12 g/mol, XLogP of 12.42, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-carbamoyl-3-octadecyldocosanoic acid is sourced from PubChem (CID 174616546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).