20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C50H93N5O13 — CID 89131383

About 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 89131383) has the molecular formula C50H93N5O13 and a molecular weight of 972.32 g/mol. Its IUPAC name is 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• PubChem CID: 89131383
• Molecular Formula: C50H93N5O13
• Molecular Weight: 972.32 g/mol
• Exact Mass: 971.68
• IUPAC Name: 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• SMILES: CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C50H93N5O13/c1-2-3-20-29-51-46(58)39-67-36-35-66-33-31-53-47(59)40-68-37-34-65-32-30-52-45(57)28-27-43(50(63)64)55-49(62)42-25-23-41(24-26-42)38-54-44(56)21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-48(60)61/h41-43,45,52,57H,2-40H2,1H3,(H,51,58)(H,53,59)(H,54,56)(H,55,62)(H,60,61)(H,63,64)
• InChIKey: YRPCSBZMGFTTEU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 260.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	972.32
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 89131383) is 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is CCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(O)CCC(NC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O.

What is the InChIKey of 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The InChIKey is YRPCSBZMGFTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93N5O13/c1-2-3-20-29-51-46(58)39-67-36-35-66-33-31-53-47(59)40-68-37-34-65-32-30-52-45(57)28-27-43(50(63)64)55-49(62)42-25-23-41(24-26-42)38-54-44(56)21-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22-48(60)61/h41-43,45,52,57H,2-40H2,1H3,(H,51,58)(H,53,59)(H,54,56)(H,55,62)(H,60,61)(H,63,64).

What are the key properties of 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 972.32 g/mol, XLogP of 5.76, 48 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-[[1-carboxy-4-hydroxy-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 89131383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).