2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide

C27H32N8O6 — CID 5479930

IUPAC2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide
SMILESC/C(=N/NC(=O)C(N)=O)C(CC(C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18-19H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b32-16-,33-17-
InChIKeyIINKYIHLRMWCIR-LLYQNFBTSA-N
MW564.60 g/mol
LogP0.46
Rot. Bonds10

About 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide

2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide (PubChem CID 5479930) has the molecular formula C27H32N8O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide.

Molecular Properties

Compound Name2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide
PubChem CID5479930
Molecular FormulaC27H32N8O6
Molecular Weight564.60 g/mol
Exact Mass564.24
IUPAC Name2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide
SMILESC/C(=N/NC(=O)C(N)=O)C(CC(C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18-19H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b32-16-,33-17-
InChIKeyIINKYIHLRMWCIR-LLYQNFBTSA-N
XLogP0.46
TPSA227.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide?
The IUPAC name of 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide (CID 5479930) is 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide.
What is the SMILES notation for 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide?
The canonical SMILES for 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide is C/C(=N/NC(=O)C(N)=O)C(CC(C(=O)Nc1ccccc1C)/C(C)=N\NC(=O)C(N)=O)C(=O)Nc1ccccc1C.
What is the InChIKey of 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide?
The InChIKey is IINKYIHLRMWCIR-LLYQNFBTSA-N. The full InChI is InChI=1S/C27H32N8O6/c1-14-9-5-7-11-20(14)30-24(38)18(16(3)32-34-26(40)22(28)36)13-19(17(4)33-35-27(41)23(29)37)25(39)31-21-12-8-6-10-15(21)2/h5-12,18-19H,13H2,1-4H3,(H2,28,36)(H2,29,37)(H,30,38)(H,31,39)(H,34,40)(H,35,41)/b32-16-,33-17-.
What are the key properties of 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide?
2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide has a molecular weight of 564.60 g/mol, XLogP of 0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(Z)-C-methyl-N-(oxamoylamino)carbonimidoyl]-N,N'-bis(2-methylphenyl)pentanediamide is sourced from PubChem (CID 5479930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).