22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen

C63H110N4O16 — CID 158524526

About 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen

22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen (PubChem CID 158524526) has the molecular formula C63H110N4O16 and a molecular weight of 1179.58 g/mol. Its IUPAC name is 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen
• PubChem CID: 158524526
• Molecular Formula: C63H110N4O16
• Molecular Weight: 1179.58 g/mol
• Exact Mass: 1178.79
• IUPAC Name: 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen
• SMILES: CCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)CCc1cnc[nH]1)C(=O)O.CCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.[H][H]
• InChI: InChI=1S/C39H69NO8.C24H39N3O8.H2/c1-2-48-30-29-40-37(43)28-26-34(39(46)47)31-36(42)33-24-21-32(22-25-33)23-27-35(41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-38(44)45;1-2-33-17-23(30)26-10-11-34-12-13-35-16-22(29)7-5-3-4-6-19(24(31)32)14-21(28)9-8-20-15-25-18-27-20;/h32-34H,2-31H2,1H3,(H,40,43)(H,44,45)(H,46,47);15,18-19H,2-14,16-17H2,1H3,(H,25,27)(H,26,30)(H,31,32);1H/t32?,33?,34-;19-;/m11./s1
• InChIKey: HMPYIHQNRNLCGF-AQKXEGFXSA-N
• XLogP: 10.80
• TPSA: 303.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 56
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.58
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen?

The IUPAC name of 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen (CID 158524526) is 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen.

What is the SMILES notation for 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen?

The canonical SMILES for 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen is CCOCC(=O)NCCOCCOCC(=O)CCCCC[C@H](CC(=O)CCc1cnc[nH]1)C(=O)O.CCOCCNC(=O)CC[C@H](CC(=O)C1CCC(CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.[H][H].

What is the InChIKey of 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen?

The InChIKey is HMPYIHQNRNLCGF-AQKXEGFXSA-N. The full InChI is InChI=1S/C39H69NO8.C24H39N3O8.H2/c1-2-48-30-29-40-37(43)28-26-34(39(46)47)31-36(42)33-24-21-32(22-25-33)23-27-35(41)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-38(44)45;1-2-33-17-23(30)26-10-11-34-12-13-35-16-22(29)7-5-3-4-6-19(24(31)32)14-21(28)9-8-20-15-25-18-27-20;/h32-34H,2-31H2,1H3,(H,40,43)(H,44,45)(H,46,47);15,18-19H,2-14,16-17H2,1H3,(H,25,27)(H,26,30)(H,31,32);1H/t32?,33?,34-;19-;/m11./s1.

What are the key properties of 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen?

22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen has a molecular weight of 1179.58 g/mol, XLogP of 10.80, 56 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-[(3R)-3-carboxy-6-(2-ethoxyethylamino)-6-oxohexanoyl]cyclohexyl]-20-oxodocosanoic acid;(2R)-9-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-2-[4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxononanoic acid;molecular hydrogen is sourced from PubChem (CID 158524526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).