(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid

C33H48N2O6 — CID 123461309

About (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid

(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid (PubChem CID 123461309) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
• PubChem CID: 123461309
• Molecular Formula: C33H48N2O6
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.35
• IUPAC Name: (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCCNC(=O)C=CC(=O)OC)C(=O)O
• InChI: InChI=1S/C33H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(37)35-29(33(39)40)24-22-23-28-34-30(36)26-27-32(38)41-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27,29H,3,6,9,12,15,18,21-25,28H2,1-2H3,(H,34,36)(H,35,37)(H,39,40)/t29-/m0/s1
• InChIKey: IKGHIHWQMNTFGI-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?

The IUPAC name of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid (CID 123461309) is (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid.

What is the SMILES notation for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?

The canonical SMILES for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N[C@@H](CCCCNC(=O)C=CC(=O)OC)C(=O)O.

What is the InChIKey of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?

The InChIKey is IKGHIHWQMNTFGI-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31(37)35-29(33(39)40)24-22-23-28-34-30(36)26-27-32(38)41-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27,29H,3,6,9,12,15,18,21-25,28H2,1-2H3,(H,34,36)(H,35,37)(H,39,40)/t29-/m0/s1.

What are the key properties of (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid?

(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid has a molecular weight of 568.76 g/mol, XLogP of 6.05, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid is sourced from PubChem (CID 123461309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).