N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide

C24H43N7O2 — CID 10790199

IUPACN-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESNCCCNCCCCNC(=O)C(Cc1ccccc1)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C24H43N7O2/c25-13-10-15-28-14-8-9-17-30-23(33)21(19-20-11-4-3-5-12-20)22(32)29-16-6-1-2-7-18-31-24(26)27/h3-5,11-12,21,28H,1-2,6-10,13-19,25H2,(H,29,32)(H,30,33)(H4,26,27,31)
InChIKeyRJJUFMHSTYICFN-UHFFFAOYSA-N
MW461.66 g/mol
LogP0.63
Rot. Bonds19

About N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide

N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (PubChem CID 10790199) has the molecular formula C24H43N7O2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.

Molecular Properties

Compound NameN-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
PubChem CID10790199
Molecular FormulaC24H43N7O2
Molecular Weight461.66 g/mol
Exact Mass461.35
IUPAC NameN-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESNCCCNCCCCNC(=O)C(Cc1ccccc1)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C24H43N7O2/c25-13-10-15-28-14-8-9-17-30-23(33)21(19-20-11-4-3-5-12-20)22(32)29-16-6-1-2-7-18-31-24(26)27/h3-5,11-12,21,28H,1-2,6-10,13-19,25H2,(H,29,32)(H,30,33)(H4,26,27,31)
InChIKeyRJJUFMHSTYICFN-UHFFFAOYSA-N
XLogP0.63
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.66
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z,15Z)-N-(2-phenylethyl)octadeca-9,12,15-trienamide
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N-(3-phenylpropyl)cyclohexanecarboxamide
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CID 162516977
CID 162516977
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
2-benzyl-N1-hydroxy-N3-(4-phenylbutyl)malonamide
CID 16115012
N-(4-hydroxyphenylpropanyl)-spermine
CID 46886661
H-Dap(1)-Ala-Phe-Leu-Leu-(1)
CID 155557036
Arginylphenylalaninamide
CID 122185
N1-hydroxy-2-phenethyl-N3-(3-phenylpropyl)malonamide
CID 10337314
N1-hydroxy-2-isobutyl-N3-(3-phenylpropyl)malonamide
CID 10851204
azumamide A
CID 16095102

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The IUPAC name of N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (CID 10790199) is N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.
What is the SMILES notation for N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The canonical SMILES for N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is NCCCNCCCCNC(=O)C(Cc1ccccc1)C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The InChIKey is RJJUFMHSTYICFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7O2/c25-13-10-15-28-14-8-9-17-30-23(33)21(19-20-11-4-3-5-12-20)22(32)29-16-6-1-2-7-18-31-24(26)27/h3-5,11-12,21,28H,1-2,6-10,13-19,25H2,(H,29,32)(H,30,33)(H4,26,27,31).
What are the key properties of N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide has a molecular weight of 461.66 g/mol, XLogP of 0.63, 19 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is sourced from PubChem (CID 10790199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).