(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid

C28H44N2O11 — CID 147562836

IUPAC(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C28H44N2O11/c1-20(2)27(23(32)19-21(3)28(36)37)29-24(33)9-12-39-14-16-41-18-17-40-15-13-38-11-4-5-22(31)8-10-30-25(34)6-7-26(30)35/h6-7,20-21,27H,4-5,8-19H2,1-3H3,(H,29,33)(H,36,37)/t21-,27+/m1/s1
InChIKeyFSZCNGIEIVFVTJ-ZBLYBZFDSA-N
MW584.66 g/mol
LogP0.93
Rot. Bonds25

About (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid

(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid (PubChem CID 147562836) has the molecular formula C28H44N2O11 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid
PubChem CID147562836
Molecular FormulaC28H44N2O11
Molecular Weight584.66 g/mol
Exact Mass584.29
IUPAC Name(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C28H44N2O11/c1-20(2)27(23(32)19-21(3)28(36)37)29-24(33)9-12-39-14-16-41-18-17-40-15-13-38-11-4-5-22(31)8-10-30-25(34)6-7-26(30)35/h6-7,20-21,27H,4-5,8-19H2,1-3H3,(H,29,33)(H,36,37)/t21-,27+/m1/s1
InChIKeyFSZCNGIEIVFVTJ-ZBLYBZFDSA-N
XLogP0.93
TPSA174.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid (CID 147562836) is (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid?
The InChIKey is FSZCNGIEIVFVTJ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H44N2O11/c1-20(2)27(23(32)19-21(3)28(36)37)29-24(33)9-12-39-14-16-41-18-17-40-15-13-38-11-4-5-22(31)8-10-30-25(34)6-7-26(30)35/h6-7,20-21,27H,4-5,8-19H2,1-3H3,(H,29,33)(H,36,37)/t21-,27+/m1/s1.
What are the key properties of (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid?
(2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid has a molecular weight of 584.66 g/mol, XLogP of 0.93, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,6-dimethyl-4-oxoheptanoic acid is sourced from PubChem (CID 147562836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).