2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide

C20H28N6O6 — CID 67459428

IUPAC2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
SMILESNC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O6/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32)
InChIKeyVWQYMKRUXFASSR-UHFFFAOYSA-N
MW448.48 g/mol
LogP-2.72
Rot. Bonds13

About 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide

2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide (PubChem CID 67459428) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide.

Molecular Properties

Compound Name2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
PubChem CID67459428
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
SMILESNC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O6/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32)
InChIKeyVWQYMKRUXFASSR-UHFFFAOYSA-N
XLogP-2.72
TPSA185.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-2.72
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-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 172809084
N-[2-[bis[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]amino]ethyl]-4-(2,5-dioxopyrrol-1-yl)butanamide
CID 15755512
1-(2,5-Dioxopyrrolidin-3-yl)pyrrole-2,5-dione
CID 22168450
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
CID 23558128
Bis-Maleimide amine
CID 51340937
1-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-hexylpyrrol-1-ium-2,5-dione
CID 54441207
N-[4-(2,5-dioxopyrrolidin-1-yl)-4-oxobutyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 57552398
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
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

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide?
The IUPAC name of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide (CID 67459428) is 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide.
What is the SMILES notation for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide?
The canonical SMILES for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide is NC(C(=O)NCCCCN1C(=O)C=CC1=O)C(N)C(=O)NCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide?
The InChIKey is VWQYMKRUXFASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O6/c21-17(19(31)23-9-1-3-11-25-13(27)5-6-14(25)28)18(22)20(32)24-10-2-4-12-26-15(29)7-8-16(26)30/h5-8,17-18H,1-4,9-12,21-22H2,(H,23,31)(H,24,32).
What are the key properties of 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide?
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide has a molecular weight of 448.48 g/mol, XLogP of -2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide is sourced from PubChem (CID 67459428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).