3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C35H65NO15 — CID 176584388

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)CCC(=O)N[C@H](C(=O)C(C)C)C(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C35H65NO15/c1-28(2)6-7-31(37)36-34(35(41)29(3)4)30(5)51-33(40)9-11-43-13-15-45-17-19-47-21-23-49-25-27-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-32(38)39/h28-30,34H,6-27H2,1-5H3,(H,36,37)(H,38,39)/t30?,34-/m0/s1
InChIKeySCLOILXJRDVQJP-WQMUIRCLSA-N
MW739.90 g/mol
LogP2.08
Rot. Bonds38

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 176584388) has the molecular formula C35H65NO15 and a molecular weight of 739.90 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID176584388
Molecular FormulaC35H65NO15
Molecular Weight739.90 g/mol
Exact Mass739.44
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)CCC(=O)N[C@H](C(=O)C(C)C)C(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C35H65NO15/c1-28(2)6-7-31(37)36-34(35(41)29(3)4)30(5)51-33(40)9-11-43-13-15-45-17-19-47-21-23-49-25-27-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-32(38)39/h28-30,34H,6-27H2,1-5H3,(H,36,37)(H,38,39)/t30?,34-/m0/s1
InChIKeySCLOILXJRDVQJP-WQMUIRCLSA-N
XLogP2.08
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 52.08
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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 176584388) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)CCC(=O)N[C@H](C(=O)C(C)C)C(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SCLOILXJRDVQJP-WQMUIRCLSA-N. The full InChI is InChI=1S/C35H65NO15/c1-28(2)6-7-31(37)36-34(35(41)29(3)4)30(5)51-33(40)9-11-43-13-15-45-17-19-47-21-23-49-25-27-50-26-24-48-22-20-46-18-16-44-14-12-42-10-8-32(38)39/h28-30,34H,6-27H2,1-5H3,(H,36,37)(H,38,39)/t30?,34-/m0/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 739.90 g/mol, XLogP of 2.08, 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-[(3S)-5-methyl-3-(4-methylpentanoylamino)-4-oxohexan-2-yl]oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 176584388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).