3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide

C25H33N7O9 — CID 58692085

IUPAC3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)NCN1C(=O)C=CC1=O)CC(=O)NCN1C(=O)C=CC1=O
InChIInChI=1S/C25H33N7O9/c1-15(33)26-10-4-3-5-18(29-16(2)34)25(41)30-17(11-19(35)27-13-31-21(37)6-7-22(31)38)12-20(36)28-14-32-23(39)8-9-24(32)40/h6-9,17-18H,3-5,10-14H2,1-2H3,(H,26,33)(H,27,35)(H,28,36)(H,29,34)(H,30,41)
InChIKeyYREFHXFMHVNMKE-UHFFFAOYSA-N
MW575.58 g/mol
LogP-2.94
Rot. Bonds16

About 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide

3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide (PubChem CID 58692085) has the molecular formula C25H33N7O9 and a molecular weight of 575.58 g/mol. Its IUPAC name is 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide.

Molecular Properties

Compound Name3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide
PubChem CID58692085
Molecular FormulaC25H33N7O9
Molecular Weight575.58 g/mol
Exact Mass575.23
IUPAC Name3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)NCN1C(=O)C=CC1=O)CC(=O)NCN1C(=O)C=CC1=O
InChIInChI=1S/C25H33N7O9/c1-15(33)26-10-4-3-5-18(29-16(2)34)25(41)30-17(11-19(35)27-13-31-21(37)6-7-22(31)38)12-20(36)28-14-32-23(39)8-9-24(32)40/h6-9,17-18H,3-5,10-14H2,1-2H3,(H,26,33)(H,27,35)(H,28,36)(H,29,34)(H,30,41)
InChIKeyYREFHXFMHVNMKE-UHFFFAOYSA-N
XLogP-2.94
TPSA220.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 5-2.94
H-Bond Donors ≤ 55
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-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]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-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide?
The IUPAC name of 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide (CID 58692085) is 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide.
What is the SMILES notation for 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide?
The canonical SMILES for 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide is CC(=O)NCCCCC(NC(C)=O)C(=O)NC(CC(=O)NCN1C(=O)C=CC1=O)CC(=O)NCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide?
The InChIKey is YREFHXFMHVNMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O9/c1-15(33)26-10-4-3-5-18(29-16(2)34)25(41)30-17(11-19(35)27-13-31-21(37)6-7-22(31)38)12-20(36)28-14-32-23(39)8-9-24(32)40/h6-9,17-18H,3-5,10-14H2,1-2H3,(H,26,33)(H,27,35)(H,28,36)(H,29,34)(H,30,41).
What are the key properties of 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide?
3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide has a molecular weight of 575.58 g/mol, XLogP of -2.94, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide is sourced from PubChem (CID 58692085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).