3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C34H63NO15 — CID 176767830

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)CCC(=O)N[C@H](COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C34H63NO15/c1-28(2)5-6-31(36)35-30(34(40)29(3)4)27-50-33(39)8-10-42-12-14-44-16-18-46-20-22-48-24-26-49-25-23-47-21-19-45-17-15-43-13-11-41-9-7-32(37)38/h28-30H,5-27H2,1-4H3,(H,35,36)(H,37,38)/t30-/m1/s1
InChIKeyLVEBSAGVDNKRDH-SSEXGKCCSA-N
MW725.87 g/mol
LogP1.69
Rot. Bonds38

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 176767830) has the molecular formula C34H63NO15 and a molecular weight of 725.87 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID176767830
Molecular FormulaC34H63NO15
Molecular Weight725.87 g/mol
Exact Mass725.42
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)CCC(=O)N[C@H](COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C34H63NO15/c1-28(2)5-6-31(36)35-30(34(40)29(3)4)27-50-33(39)8-10-42-12-14-44-16-18-46-20-22-48-24-26-49-25-23-47-21-19-45-17-15-43-13-11-41-9-7-32(37)38/h28-30H,5-27H2,1-4H3,(H,35,36)(H,37,38)/t30-/m1/s1
InChIKeyLVEBSAGVDNKRDH-SSEXGKCCSA-N
XLogP1.69
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 176767830) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)CCC(=O)N[C@H](COC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C(C)C.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LVEBSAGVDNKRDH-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H63NO15/c1-28(2)5-6-31(36)35-30(34(40)29(3)4)27-50-33(39)8-10-42-12-14-44-16-18-46-20-22-48-24-26-49-25-23-47-21-19-45-17-15-43-13-11-41-9-7-32(37)38/h28-30H,5-27H2,1-4H3,(H,35,36)(H,37,38)/t30-/m1/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 725.87 g/mol, XLogP of 1.69, 38 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2R)-4-methyl-2-(4-methylpentanoylamino)-3-oxopentoxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 176767830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).