2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen

C59H108N4O15 — CID 169426861

About 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen

2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen (PubChem CID 169426861) has the molecular formula C59H108N4O15 and a molecular weight of 1113.53 g/mol. Its IUPAC name is 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen
• PubChem CID: 169426861
• Molecular Formula: C59H108N4O15
• Molecular Weight: 1113.53 g/mol
• Exact Mass: 1112.78
• IUPAC Name: 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen
• SMILES: CC(=O)NC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)C)C(C)=O)C(=O)O.CC1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1.[H][H]
• InChI: InChI=1S/C33H57N3O12.C26H49NO3.H2/c1-24(37)26(21-29(40)33(3,4)5)9-6-7-13-34-30(41)22-48-20-18-46-16-14-35-31(42)23-47-19-17-45-15-8-10-27(39)11-12-28(32(43)44)36-25(2)38;1-24-20-22-27(23-21-24)25(28)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(29)30;/h26,28H,6-23H2,1-5H3,(H,34,41)(H,35,42)(H,36,38)(H,43,44);24H,2-23H2,1H3,(H,29,30);1H/t26-,28?;;/m1../s1
• InChIKey: KQLQPVLNJHKKNL-NRPJBIIQSA-N
• XLogP: 8.98
• TPSA: 270.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.53
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen?

The IUPAC name of 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen (CID 169426861) is 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen.

What is the SMILES notation for 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen?

The canonical SMILES for 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen is CC(=O)NC(CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)C)C(C)=O)C(=O)O.CC1CCN(C(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1.[H][H].

What is the InChIKey of 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen?

The InChIKey is KQLQPVLNJHKKNL-NRPJBIIQSA-N. The full InChI is InChI=1S/C33H57N3O12.C26H49NO3.H2/c1-24(37)26(21-29(40)33(3,4)5)9-6-7-13-34-30(41)22-48-20-18-46-16-14-35-31(42)23-47-19-17-45-15-8-10-27(39)11-12-28(32(43)44)36-25(2)38;1-24-20-22-27(23-21-24)25(28)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26(29)30;/h26,28H,6-23H2,1-5H3,(H,34,41)(H,35,42)(H,36,38)(H,43,44);24H,2-23H2,1H3,(H,29,30);1H/t26-,28?;;/m1../s1.

What are the key properties of 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen?

2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen has a molecular weight of 1113.53 g/mol, XLogP of 8.98, 49 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-8-[2-[2-[2-[2-[2-[[(5R)-5-acetyl-8,8-dimethyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;20-(4-methylpiperidin-1-yl)-20-oxoicosanoic acid;molecular hydrogen is sourced from PubChem (CID 169426861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).