(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid

C15H20N2O6 — CID 147015527

IUPAC(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-8(2)14(10(18)6-9(3)15(22)23)16-11(19)7-17-12(20)4-5-13(17)21/h4-5,8-9,14H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t9-,14+/m1/s1
InChIKeyAURQANSDADCULO-OTYXRUKQSA-N
MW324.33 g/mol
LogP-0.27
Rot. Bonds8

About (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid

(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid (PubChem CID 147015527) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid
PubChem CID147015527
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-8(2)14(10(18)6-9(3)15(22)23)16-11(19)7-17-12(20)4-5-13(17)21/h4-5,8-9,14H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t9-,14+/m1/s1
InChIKeyAURQANSDADCULO-OTYXRUKQSA-N
XLogP-0.27
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 129177894
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 132202158
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid
CID 146920690
(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid
CID 147053564
5-[[9-(2,5-Dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid
CID 147053565
(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
(2,5-dioxopyrrolidin-1-yl) (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoate
CID 147619026
2-Methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid
CID 158383535
(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid
CID 158383536
(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid
CID 158752340
5-[[9-(2,5-Dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane
CID 159699425
(2S)-2-[(3R)-3-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2,6-dioxohexyl]pentanedioic acid
CID 159731305

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid (CID 147015527) is (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid?
The InChIKey is AURQANSDADCULO-OTYXRUKQSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-8(2)14(10(18)6-9(3)15(22)23)16-11(19)7-17-12(20)4-5-13(17)21/h4-5,8-9,14H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t9-,14+/m1/s1.
What are the key properties of (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid?
(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid has a molecular weight of 324.33 g/mol, XLogP of -0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid is sourced from PubChem (CID 147015527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).