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

C25H32N6O9 — CID 59156922

IUPAC3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
SMILESCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H32N6O9/c1-16(32)17(14-20(35)28-10-8-26-18(33)6-12-30-22(37)2-3-23(30)38)15-21(36)29-11-9-27-19(34)7-13-31-24(39)4-5-25(31)40/h2-5,17H,6-15H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)
InChIKeyZOADJYVDUQRIDU-UHFFFAOYSA-N
MW560.56 g/mol
LogP-2.93
Rot. Bonds17

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

3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide (PubChem CID 59156922) has the molecular formula C25H32N6O9 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide.

Molecular Properties

Compound Name3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
PubChem CID59156922
Molecular FormulaC25H32N6O9
Molecular Weight560.56 g/mol
Exact Mass560.22
IUPAC Name3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
SMILESCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H32N6O9/c1-16(32)17(14-20(35)28-10-8-26-18(33)6-12-30-22(37)2-3-23(30)38)15-21(36)29-11-9-27-19(34)7-13-31-24(39)4-5-25(31)40/h2-5,17H,6-15H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)
InChIKeyZOADJYVDUQRIDU-UHFFFAOYSA-N
XLogP-2.93
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 5-2.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 58340933
3-acetyl-N,N'-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenyl]pentanediamide
CID 58341428
3-[2-[[2-Acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]acetyl]-7-amino-2-[[3-(2,5-dioxopyrrol-1-yl)propanoylamino]methyl]heptanamide
CID 58350590
N-[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]-N'-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 58402734
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-propanoylpentanediamide
CID 58493157
1-[3-[[2-[[[3-(2,5-Dioxopyrrol-1-yl)-2-oxopropyl]amino]methyl]-4-[(2-ethyl-3-oxopentyl)amino]-3-oxobutyl]amino]-2-oxopropyl]pyrrole-2,5-dione
CID 58734894
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 59156931
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-methylpentanediamide
CID 59156937
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(pentanoylamino)pentanediamide
CID 59197752
N,N'-bis[1-acetamido-4-[3-(2,5-dioxopyrrol-1-yl)propylamino]-1,4-dioxobutan-2-yl]pentanediamide
CID 59481928
3-acetamido-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 60039884
tert-butyl N-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexyl]amino]-3-oxopropyl]carbamate
CID 68018047

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide?
The IUPAC name of 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide (CID 59156922) is 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide.
What is the SMILES notation for 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide?
The canonical SMILES for 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide is CC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide?
The InChIKey is ZOADJYVDUQRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O9/c1-16(32)17(14-20(35)28-10-8-26-18(33)6-12-30-22(37)2-3-23(30)38)15-21(36)29-11-9-27-19(34)7-13-31-24(39)4-5-25(31)40/h2-5,17H,6-15H2,1H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36).
What are the key properties of 3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide?
3-acetyl-N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide has a molecular weight of 560.56 g/mol, XLogP of -2.93, 17 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[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide is sourced from PubChem (CID 59156922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).