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

C27H40N6O9 — CID 59446018

IUPAC3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
SMILESCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C27H40N6O9/c1-16-12-24(39)32(26(16)41)10-4-20(35)28-6-8-30-22(37)14-19(18(3)34)15-23(38)31-9-7-29-21(36)5-11-33-25(40)13-17(2)27(33)42/h16-17,19H,4-15H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)
InChIKeyVABCVSCAEBUMBX-UHFFFAOYSA-N
MW592.65 g/mol
LogP-1.99
Rot. Bonds17

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

3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide (PubChem CID 59446018) has the molecular formula C27H40N6O9 and a molecular weight of 592.65 g/mol. Its IUPAC name is 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide.

Molecular Properties

Compound Name3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
PubChem CID59446018
Molecular FormulaC27H40N6O9
Molecular Weight592.65 g/mol
Exact Mass592.29
IUPAC Name3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
SMILESCC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C27H40N6O9/c1-16-12-24(39)32(26(16)41)10-4-20(35)28-6-8-30-22(37)14-19(18(3)34)15-23(38)31-9-7-29-21(36)5-11-33-25(40)13-17(2)27(33)42/h16-17,19H,4-15H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)
InChIKeyVABCVSCAEBUMBX-UHFFFAOYSA-N
XLogP-1.99
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 5-1.99
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'}

Analyze 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide 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 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide?
The IUPAC name of 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide (CID 59446018) is 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide.
What is the SMILES notation for 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide?
The canonical SMILES for 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide is CC(=O)C(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O.
What is the InChIKey of 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide?
The InChIKey is VABCVSCAEBUMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O9/c1-16-12-24(39)32(26(16)41)10-4-20(35)28-6-8-30-22(37)14-19(18(3)34)15-23(38)31-9-7-29-21(36)5-11-33-25(40)13-17(2)27(33)42/h16-17,19H,4-15H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38).
What are the key properties of 3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide?
3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide has a molecular weight of 592.65 g/mol, XLogP of -1.99, 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-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide is sourced from PubChem (CID 59446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).