N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide

C22H40N6O4 — CID 89280813

IUPACN,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide
SMILESCCC(C)C(=O)NC/C(C)=N\NC(=O)CCCCC(=O)N/N=C(/C)CNC(=O)C(C)CC
InChIInChI=1S/C22H40N6O4/c1-7-15(3)21(31)23-13-17(5)25-27-19(29)11-9-10-12-20(30)28-26-18(6)14-24-22(32)16(4)8-2/h15-16H,7-14H2,1-6H3,(H,23,31)(H,24,32)(H,27,29)(H,28,30)/b25-17-,26-18-
InChIKeySFZYTQXIENVZPS-MFYXSQMNSA-N
MW452.60 g/mol
LogP1.86
Rot. Bonds15

About N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide

N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide (PubChem CID 89280813) has the molecular formula C22H40N6O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide
PubChem CID89280813
Molecular FormulaC22H40N6O4
Molecular Weight452.60 g/mol
Exact Mass452.31
IUPAC NameN,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide
SMILESCCC(C)C(=O)NC/C(C)=N\NC(=O)CCCCC(=O)N/N=C(/C)CNC(=O)C(C)CC
InChIInChI=1S/C22H40N6O4/c1-7-15(3)21(31)23-13-17(5)25-27-19(29)11-9-10-12-20(30)28-26-18(6)14-24-22(32)16(4)8-2/h15-16H,7-14H2,1-6H3,(H,23,31)(H,24,32)(H,27,29)(H,28,30)/b25-17-,26-18-
InChIKeySFZYTQXIENVZPS-MFYXSQMNSA-N
XLogP1.86
TPSA141.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide (CID 89280813) is N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide is CCC(C)C(=O)NC/C(C)=N\NC(=O)CCCCC(=O)N/N=C(/C)CNC(=O)C(C)CC.
What is the InChIKey of N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide?
The InChIKey is SFZYTQXIENVZPS-MFYXSQMNSA-N. The full InChI is InChI=1S/C22H40N6O4/c1-7-15(3)21(31)23-13-17(5)25-27-19(29)11-9-10-12-20(30)28-26-18(6)14-24-22(32)16(4)8-2/h15-16H,7-14H2,1-6H3,(H,23,31)(H,24,32)(H,27,29)(H,28,30)/b25-17-,26-18-.
What are the key properties of N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide?
N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide has a molecular weight of 452.60 g/mol, XLogP of 1.86, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(Z)-1-(2-methylbutanoylamino)propan-2-ylideneamino]hexanediamide is sourced from PubChem (CID 89280813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).