1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide

C20H36N8O6 — CID 91015545

IUPAC1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide
SMILES[H]/N=C1\C(C(N)=O)N(C(C)(NC=O)OC(C)(C)C)/C(=N/[H])C(C(N)=O)N1C(C)(NC=O)OC(C)(C)C
InChIInChI=1S/C20H36N8O6/c1-17(2,3)33-19(7,25-9-29)27-11(15(23)31)14(22)28(12(13(27)21)16(24)32)20(8,26-10-30)34-18(4,5)6/h9-12,21-22H,1-8H3,(H2,23,31)(H2,24,32)(H,25,29)(H,26,30)/b21-13+,22-14+
InChIKeyJEFYQJWGSJMULO-JFMUQQRKSA-N
MW484.56 g/mol
LogP-1.26
Rot. Bonds10

About 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide

1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide (PubChem CID 91015545) has the molecular formula C20H36N8O6 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide.

Molecular Properties

Compound Name1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide
PubChem CID91015545
Molecular FormulaC20H36N8O6
Molecular Weight484.56 g/mol
Exact Mass484.28
IUPAC Name1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide
SMILES[H]/N=C1\C(C(N)=O)N(C(C)(NC=O)OC(C)(C)C)/C(=N/[H])C(C(N)=O)N1C(C)(NC=O)OC(C)(C)C
InChIInChI=1S/C20H36N8O6/c1-17(2,3)33-19(7,25-9-29)27-11(15(23)31)14(22)28(12(13(27)21)16(24)32)20(8,26-10-30)34-18(4,5)6/h9-12,21-22H,1-8H3,(H2,23,31)(H2,24,32)(H,25,29)(H,26,30)/b21-13+,22-14+
InChIKeyJEFYQJWGSJMULO-JFMUQQRKSA-N
XLogP-1.26
TPSA217.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2,5-dicarbamoyl-3,6-diimino-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazin-1-yl]ethyl]carbamate
CID 90879069

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide?
The IUPAC name of 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide (CID 91015545) is 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide.
What is the SMILES notation for 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide?
The canonical SMILES for 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide is [H]/N=C1\C(C(N)=O)N(C(C)(NC=O)OC(C)(C)C)/C(=N/[H])C(C(N)=O)N1C(C)(NC=O)OC(C)(C)C.
What is the InChIKey of 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide?
The InChIKey is JEFYQJWGSJMULO-JFMUQQRKSA-N. The full InChI is InChI=1S/C20H36N8O6/c1-17(2,3)33-19(7,25-9-29)27-11(15(23)31)14(22)28(12(13(27)21)16(24)32)20(8,26-10-30)34-18(4,5)6/h9-12,21-22H,1-8H3,(H2,23,31)(H2,24,32)(H,25,29)(H,26,30)/b21-13+,22-14+.
What are the key properties of 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide?
1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide has a molecular weight of 484.56 g/mol, XLogP of -1.26, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1-formamido-1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diiminopiperazine-2,5-dicarboxamide is sourced from PubChem (CID 91015545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).