(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid

C42H75NO12 — CID 58249245

About (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid

(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid (PubChem CID 58249245) has the molecular formula C42H75NO12 and a molecular weight of 786.06 g/mol. Its IUPAC name is (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid.

Molecular Properties

• Compound Name: (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid
• PubChem CID: 58249245
• Molecular Formula: C42H75NO12
• Molecular Weight: 786.06 g/mol
• Exact Mass: 785.53
• IUPAC Name: (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid
• SMILES: CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C42H75NO12/c1-36(44)34-54-31-29-52-27-20-22-39(46)35-55-32-30-53-28-26-43-40(47)25-24-37(42(50)51)33-38(45)21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23-41(48)49/h37H,2-35H2,1H3,(H,43,47)(H,48,49)(H,50,51)/t37-/m1/s1
• InChIKey: OJISXZKLSCXJIK-DIPNUNPCSA-N
• XLogP: 7.43
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.06
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid?

The IUPAC name of (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid (CID 58249245) is (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid.

What is the SMILES notation for (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid?

The canonical SMILES for (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid is CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid?

The InChIKey is OJISXZKLSCXJIK-DIPNUNPCSA-N. The full InChI is InChI=1S/C42H75NO12/c1-36(44)34-54-31-29-52-27-20-22-39(46)35-55-32-30-53-28-26-43-40(47)25-24-37(42(50)51)33-38(45)21-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-23-41(48)49/h37H,2-35H2,1H3,(H,43,47)(H,48,49)(H,50,51)/t37-/m1/s1.

What are the key properties of (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid?

(2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid has a molecular weight of 786.06 g/mol, XLogP of 7.43, 44 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-oxo-2-[3-oxo-3-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]propyl]pentacosanedioic acid is sourced from PubChem (CID 58249245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).