N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide

C24H38N6O9 — CID 58732260

IUPACN'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H38N6O9/c1-25-18(31)2-3-19(32)26-9-14-38-15-10-27-20(33)4-5-21(34)28-11-16-39-17-12-29-22(35)8-13-30-23(36)6-7-24(30)37/h6-7H,2-5,8-17H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)(H,29,35)
InChIKeyKCERIECISBRYNT-UHFFFAOYSA-N
MW554.60 g/mol
LogP-2.89
Rot. Bonds21

About N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide

N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide (PubChem CID 58732260) has the molecular formula C24H38N6O9 and a molecular weight of 554.60 g/mol. Its IUPAC name is N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide
PubChem CID58732260
Molecular FormulaC24H38N6O9
Molecular Weight554.60 g/mol
Exact Mass554.27
IUPAC NameN'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C24H38N6O9/c1-25-18(31)2-3-19(32)26-9-14-38-15-10-27-20(33)4-5-21(34)28-11-16-39-17-12-29-22(35)8-13-30-23(36)6-7-24(30)37/h6-7H,2-5,8-17H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)(H,29,35)
InChIKeyKCERIECISBRYNT-UHFFFAOYSA-N
XLogP-2.89
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 5-2.89
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 N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide?
The IUPAC name of N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide (CID 58732260) is N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide.
What is the SMILES notation for N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide?
The canonical SMILES for N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide is CNC(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)NCCOCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide?
The InChIKey is KCERIECISBRYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O9/c1-25-18(31)2-3-19(32)26-9-14-38-15-10-27-20(33)4-5-21(34)28-11-16-39-17-12-29-22(35)8-13-30-23(36)6-7-24(30)37/h6-7H,2-5,8-17H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)(H,29,35).
What are the key properties of N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide?
N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide has a molecular weight of 554.60 g/mol, XLogP of -2.89, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[[4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N-methylbutanediamide is sourced from PubChem (CID 58732260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).