3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide

C25H28N6O9 — CID 58341428

IUPAC3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C25H28N6O9/c1-14(32)17(12-20(35)28-15(2)26-18(33)8-10-30-22(37)4-5-23(30)38)13-21(36)29-16(3)27-19(34)9-11-31-24(39)6-7-25(31)40/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)
InChIKeyIDECIBADGACLRG-UHFFFAOYSA-N
MW556.53 g/mol
LogP-1.99
Rot. Bonds15

About 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide

3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide (PubChem CID 58341428) has the molecular formula C25H28N6O9 and a molecular weight of 556.53 g/mol. Its IUPAC name is 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide.

Molecular Properties

Compound Name3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide
PubChem CID58341428
Molecular FormulaC25H28N6O9
Molecular Weight556.53 g/mol
Exact Mass556.19
IUPAC Name3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)C(C)=O
InChIInChI=1S/C25H28N6O9/c1-14(32)17(12-20(35)28-15(2)26-18(33)8-10-30-22(37)4-5-23(30)38)13-21(36)29-16(3)27-19(34)9-11-31-24(39)6-7-25(31)40/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)
InChIKeyIDECIBADGACLRG-UHFFFAOYSA-N
XLogP-1.99
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide?
The IUPAC name of 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide (CID 58341428) is 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide.
What is the SMILES notation for 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide?
The canonical SMILES for 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide is C=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)C(C)=O.
What is the InChIKey of 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide?
The InChIKey is IDECIBADGACLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O9/c1-14(32)17(12-20(35)28-15(2)26-18(33)8-10-30-22(37)4-5-23(30)38)13-21(36)29-16(3)27-19(34)9-11-31-24(39)6-7-25(31)40/h4-7,17H,2-3,8-13H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36).
What are the key properties of 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide?
3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide has a molecular weight of 556.53 g/mol, XLogP of -1.99, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide is sourced from PubChem (CID 58341428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).