4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid

C40H66N2O14 — CID 160571370

About 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid

4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid (PubChem CID 160571370) has the molecular formula C40H66N2O14 and a molecular weight of 798.97 g/mol. Its IUPAC name is 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
• PubChem CID: 160571370
• Molecular Formula: C40H66N2O14
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.45
• IUPAC Name: 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid
• SMILES: CCCCC(=O)CNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)C(CCC(=O)O)NC(=O)CCC(CC(=O)C1CCC(CC)CC1)C(=O)O
• InChI: InChI=1S/C40H66N2O14/c1-3-5-8-32(43)26-41-38(48)28-56-24-22-53-19-6-9-33(44)27-55-23-21-54-20-7-10-35(45)34(16-18-39(49)50)42-37(47)17-15-31(40(51)52)25-36(46)30-13-11-29(4-2)12-14-30/h29-31,34H,3-28H2,1-2H3,(H,41,48)(H,42,47)(H,49,50)(H,51,52)
• InChIKey: ZGQKHYRCQLBUIK-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 238.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The IUPAC name of 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid (CID 160571370) is 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid.

What is the SMILES notation for 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The canonical SMILES for 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid is CCCCC(=O)CNC(=O)COCCOCCCC(=O)COCCOCCCC(=O)C(CCC(=O)O)NC(=O)CCC(CC(=O)C1CCC(CC)CC1)C(=O)O.

What is the InChIKey of 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

The InChIKey is ZGQKHYRCQLBUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66N2O14/c1-3-5-8-32(43)26-41-38(48)28-56-24-22-53-19-6-9-33(44)27-55-23-21-54-20-7-10-35(45)34(16-18-39(49)50)42-37(47)17-15-31(40(51)52)25-36(46)30-13-11-29(4-2)12-14-30/h29-31,34H,3-28H2,1-2H3,(H,41,48)(H,42,47)(H,49,50)(H,51,52).

What are the key properties of 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid?

4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid has a molecular weight of 798.97 g/mol, XLogP of 3.63, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxy-6-(4-ethylcyclohexyl)-6-oxohexanoyl]amino]-5-oxo-8-[2-[2-oxo-5-[2-[2-oxo-2-(2-oxohexylamino)ethoxy]ethoxy]pentoxy]ethoxy]octanoic acid is sourced from PubChem (CID 160571370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).