(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid

C19H26N2O7 — CID 157434675

IUPAC(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid
SMILESCC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O7/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27)/t12-,13+/m1/s1
InChIKeyFEUOEBHPJFUEET-OLZOCXBDSA-N
MW394.42 g/mol
LogP0.47
Rot. Bonds12

About (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid

(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid (PubChem CID 157434675) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid.

Molecular Properties

Compound Name(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid
PubChem CID157434675
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid
SMILESCC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O7/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27)/t12-,13+/m1/s1
InChIKeyFEUOEBHPJFUEET-OLZOCXBDSA-N
XLogP0.47
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid?
The IUPAC name of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid (CID 157434675) is (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid.
What is the SMILES notation for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid?
The canonical SMILES for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid is CC(C)C(=O)[C@H](C)CC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid?
The InChIKey is FEUOEBHPJFUEET-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-11(2)19(28)12(3)10-14(22)13(4-7-18(26)27)20-15(23)8-9-21-16(24)5-6-17(21)25/h5-6,11-13H,4,7-10H2,1-3H3,(H,20,23)(H,26,27)/t12-,13+/m1/s1.
What are the key properties of (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid?
(4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid has a molecular weight of 394.42 g/mol, XLogP of 0.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-7,9-dimethyl-5,8-dioxodecanoic acid is sourced from PubChem (CID 157434675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).