2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate

C45H86N4O6 — CID 174849570

About 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate

2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 174849570) has the molecular formula C45H86N4O6 and a molecular weight of 779.20 g/mol. Its IUPAC name is 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 174849570
• Molecular Formula: C45H86N4O6
• Molecular Weight: 779.20 g/mol
• Exact Mass: 778.65
• IUPAC Name: 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCN(CCCCC)C(CO)C(=O)O.CCCCCN(C(C)=O)C(Cc1cnc[nH]1)C(=O)OCC
• InChI: InChI=1S/C30H61NO3.C15H25N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31(26-24-6-4-2)29(28-32)30(33)34;1-4-6-7-8-18(12(3)19)14(15(20)21-5-2)9-13-10-16-11-17-13/h29,32H,3-28H2,1-2H3,(H,33,34);10-11,14H,4-9H2,1-3H3,(H,16,17)
• InChIKey: CYFTTWCVDVPMHB-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 136.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.20
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 174849570) is 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCCCCCCCCCCCCCCN(CCCCC)C(CO)C(=O)O.CCCCCN(C(C)=O)C(Cc1cnc[nH]1)C(=O)OCC.

What is the InChIKey of 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is CYFTTWCVDVPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO3.C15H25N3O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-31(26-24-6-4-2)29(28-32)30(33)34;1-4-6-7-8-18(12(3)19)14(15(20)21-5-2)9-13-10-16-11-17-13/h29,32H,3-28H2,1-2H3,(H,33,34);10-11,14H,4-9H2,1-3H3,(H,16,17).

What are the key properties of 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate?

2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 779.20 g/mol, XLogP of 10.67, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 174849570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).