4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide

C14H28N6O4S2 — CID 25104330

IUPAC4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide
SMILESCC(CC(=O)NCCSSCCNC(=O)CC(C)C(=O)NN)C(=O)NN
InChIInChI=1S/C14H28N6O4S2/c1-9(13(23)19-15)7-11(21)17-3-5-25-26-6-4-18-12(22)8-10(2)14(24)20-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)
InChIKeyHIRFUMUTQUDQAD-UHFFFAOYSA-N
MW408.55 g/mol
LogP-1.37
Rot. Bonds13

About 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide

4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide (PubChem CID 25104330) has the molecular formula C14H28N6O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide
PubChem CID25104330
Molecular FormulaC14H28N6O4S2
Molecular Weight408.55 g/mol
Exact Mass408.16
IUPAC Name4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide
SMILESCC(CC(=O)NCCSSCCNC(=O)CC(C)C(=O)NN)C(=O)NN
InChIInChI=1S/C14H28N6O4S2/c1-9(13(23)19-15)7-11(21)17-3-5-25-26-6-4-18-12(22)8-10(2)14(24)20-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)
InChIKeyHIRFUMUTQUDQAD-UHFFFAOYSA-N
XLogP-1.37
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide?
The IUPAC name of 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide (CID 25104330) is 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide.
What is the SMILES notation for 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide?
The canonical SMILES for 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide is CC(CC(=O)NCCSSCCNC(=O)CC(C)C(=O)NN)C(=O)NN.
What is the InChIKey of 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide?
The InChIKey is HIRFUMUTQUDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O4S2/c1-9(13(23)19-15)7-11(21)17-3-5-25-26-6-4-18-12(22)8-10(2)14(24)20-16/h9-10H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24).
What are the key properties of 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide?
4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide has a molecular weight of 408.55 g/mol, XLogP of -1.37, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-N-[2-[2-[(4-hydrazinyl-3-methyl-4-oxobutanoyl)amino]ethyldisulfanyl]ethyl]-3-methyl-4-oxobutanamide is sourced from PubChem (CID 25104330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).