(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid

C21H30N2O6 — CID 158383536

IUPAC(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid
SMILESC=C1C=CC(=O)N1CCCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-14(21(28)29)13-18(25)16(3)22-19(26)9-5-4-7-17(24)8-6-12-23-15(2)10-11-20(23)27/h10-11,14,16H,2,4-9,12-13H2,1,3H3,(H,22,26)(H,28,29)/t14-,16+/m1/s1
InChIKeyGWBZSIYRHRGJIL-ZBFHGGJFSA-N
MW406.48 g/mol
LogP1.99
Rot. Bonds14

About (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid

(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid (PubChem CID 158383536) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid
PubChem CID158383536
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid
SMILESC=C1C=CC(=O)N1CCCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-14(21(28)29)13-18(25)16(3)22-19(26)9-5-4-7-17(24)8-6-12-23-15(2)10-11-20(23)27/h10-11,14,16H,2,4-9,12-13H2,1,3H3,(H,22,26)(H,28,29)/t14-,16+/m1/s1
InChIKeyGWBZSIYRHRGJIL-ZBFHGGJFSA-N
XLogP1.99
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid (CID 158383536) is (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid is C=C1C=CC(=O)N1CCCC(=O)CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)O.
What is the InChIKey of (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid?
The InChIKey is GWBZSIYRHRGJIL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14(21(28)29)13-18(25)16(3)22-19(26)9-5-4-7-17(24)8-6-12-23-15(2)10-11-20(23)27/h10-11,14,16H,2,4-9,12-13H2,1,3H3,(H,22,26)(H,28,29)/t14-,16+/m1/s1.
What are the key properties of (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid?
(2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid has a molecular weight of 406.48 g/mol, XLogP of 1.99, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-methyl-5-[[9-(2-methylidene-5-oxopyrrol-1-yl)-6-oxononanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 158383536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).