5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane

C21H32N2O7 — CID 159699425

IUPAC5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane
SMILESC.CC(CC(=O)C(C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H28N2O7.CH4/c1-13(20(28)29)12-16(24)14(2)21-17(25)8-4-3-6-15(23)7-5-11-22-18(26)9-10-19(22)27;/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,25)(H,28,29);1H4
InChIKeyMXKWYTBRZZPFQL-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.64
Rot. Bonds14

About 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane

5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane (PubChem CID 159699425) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane.

Molecular Properties

Compound Name5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane
PubChem CID159699425
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane
SMILESC.CC(CC(=O)C(C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H28N2O7.CH4/c1-13(20(28)29)12-16(24)14(2)21-17(25)8-4-3-6-15(23)7-5-11-22-18(26)9-10-19(22)27;/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,25)(H,28,29);1H4
InChIKeyMXKWYTBRZZPFQL-UHFFFAOYSA-N
XLogP1.64
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoate;(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;2,2,2-trifluoroacetic acid
CID 159598447
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid
CID 146920690
(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoic acid
CID 147015527
(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
(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid;methane
CID 157434674
(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid
CID 157434675
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
1-(2-aminoethyl)pyrrole-2,5-dione;9-(2,5-dioxopyrrol-1-yl)-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-6-oxononanamide;6-[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]-6-oxohexanoic acid
CID 159071347

Frequently Asked Questions

What is the IUPAC name of 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane?
The IUPAC name of 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane (CID 159699425) is 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane.
What is the SMILES notation for 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane?
The canonical SMILES for 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane is C.CC(CC(=O)C(C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane?
The InChIKey is MXKWYTBRZZPFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7.CH4/c1-13(20(28)29)12-16(24)14(2)21-17(25)8-4-3-6-15(23)7-5-11-22-18(26)9-10-19(22)27;/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,25)(H,28,29);1H4.
What are the key properties of 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane?
5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane has a molecular weight of 424.49 g/mol, XLogP of 1.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid;methane is sourced from PubChem (CID 159699425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).