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

C22H28N6O8 — CID 122544671

IUPACN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide
SMILESO=C(CCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H28N6O8/c29-15(23-9-11-25-17(31)7-13-27-19(33)3-4-20(27)34)1-2-16(30)24-10-12-26-18(32)8-14-28-21(35)5-6-22(28)36/h3-6H,1-2,7-14H2,(H,23,29)(H,24,30)(H,25,31)(H,26,32)
InChIKeyQAUFMIGISDMSDS-UHFFFAOYSA-N
MW504.50 g/mol
LogP-3.14
Rot. Bonds15

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

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide (PubChem CID 122544671) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide
PubChem CID122544671
Molecular FormulaC22H28N6O8
Molecular Weight504.50 g/mol
Exact Mass504.20
IUPAC NameN,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide
SMILESO=C(CCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C22H28N6O8/c29-15(23-9-11-25-17(31)7-13-27-19(33)3-4-20(27)34)1-2-16(30)24-10-12-26-18(32)8-14-28-21(35)5-6-22(28)36/h3-6H,1-2,7-14H2,(H,23,29)(H,24,30)(H,25,31)(H,26,32)
InChIKeyQAUFMIGISDMSDS-UHFFFAOYSA-N
XLogP-3.14
TPSA191.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 15755512
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[2-[ethyl(methyl)amino]ethyl]hexanamide
CID 23516853
N-[4-(2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 57552398
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methylbutanamide
CID 58831003
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]pentanediamide
CID 59156931
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]ethyl]propanamide
CID 59281652
N-[2-[2-aminoethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59281654
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]ethylamino]ethylamino]ethyl]propanamide
CID 59281655
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59281656
N-[2-[bis[2-[3-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-3-(2,5-dioxopyrrol-1-yl)butanamide
CID 59281658
N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-N-formyl-2-(propanoylamino)butanediamide
CID 59481930
N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
CID 59481976

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide?
The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide (CID 122544671) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide.
What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide?
The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide is O=C(CCC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide?
The InChIKey is QAUFMIGISDMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8/c29-15(23-9-11-25-17(31)7-13-27-19(33)3-4-20(27)34)1-2-16(30)24-10-12-26-18(32)8-14-28-21(35)5-6-22(28)36/h3-6H,1-2,7-14H2,(H,23,29)(H,24,30)(H,25,31)(H,26,32).
What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide?
N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide has a molecular weight of 504.50 g/mol, XLogP of -3.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]butanediamide is sourced from PubChem (CID 122544671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).