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

C20H28N2O7 — CID 147053564

IUPAC(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H28N2O7/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)/t13-,14+/m1/s1
InChIKeyBBUHUFBXALBTFN-KGLIPLIRSA-N
MW408.45 g/mol
LogP1.01
Rot. Bonds14

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

(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid (PubChem CID 147053564) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid
PubChem CID147053564
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C20H28N2O7/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)/t13-,14+/m1/s1
InChIKeyBBUHUFBXALBTFN-KGLIPLIRSA-N
XLogP1.01
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.01
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid (CID 147053564) is (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid?
The InChIKey is BBUHUFBXALBTFN-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H28N2O7/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)/t13-,14+/m1/s1.
What are the key properties of (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid?
(2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid has a molecular weight of 408.45 g/mol, XLogP of 1.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[9-(2,5-dioxopyrrol-1-yl)-6-oxononanoyl]amino]-2-methyl-4-oxohexanoic acid is sourced from PubChem (CID 147053564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).