20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C39H71N3O9 — CID 122550514

About 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 122550514) has the molecular formula C39H71N3O9 and a molecular weight of 726.01 g/mol. Its IUPAC name is 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• PubChem CID: 122550514
• Molecular Formula: C39H71N3O9
• Molecular Weight: 726.01 g/mol
• Exact Mass: 725.52
• IUPAC Name: 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• SMILES: CCOCCOCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C39H71N3O9/c1-2-50-29-30-51-28-27-40-36(44)26-25-34(39(48)49)42-38(47)33-23-21-32(22-24-33)31-41-35(43)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-37(45)46/h32-34H,2-31H2,1H3,(H,40,44)(H,41,43)(H,42,47)(H,45,46)(H,48,49)/t32?,33?,34-/m0/s1
• InChIKey: DYEVGJUHOTWZHM-PZIMRNDGSA-N
• XLogP: 6.53
• TPSA: 180.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
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 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 122550514) is 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is CCOCCOCCNC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.

What is the InChIKey of 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The InChIKey is DYEVGJUHOTWZHM-PZIMRNDGSA-N. The full InChI is InChI=1S/C39H71N3O9/c1-2-50-29-30-51-28-27-40-36(44)26-25-34(39(48)49)42-38(47)33-23-21-32(22-24-33)31-41-35(43)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-37(45)46/h32-34H,2-31H2,1H3,(H,40,44)(H,41,43)(H,42,47)(H,45,46)(H,48,49)/t32?,33?,34-/m0/s1.

What are the key properties of 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 726.01 g/mol, XLogP of 6.53, 34 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 122550514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).