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

C17H38N8O2 — CID 10572237

IUPAC2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESNCCCNCCCCNC(=O)C(N)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H38N8O2/c18-8-7-10-22-9-5-6-12-24-16(27)14(19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,18-19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyORSHFHFJJMJYGF-UHFFFAOYSA-N
MW386.55 g/mol
LogP-1.90
Rot. Bonds17

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

2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (PubChem CID 10572237) has the molecular formula C17H38N8O2 and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.

Molecular Properties

Compound Name2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
PubChem CID10572237
Molecular FormulaC17H38N8O2
Molecular Weight386.55 g/mol
Exact Mass386.31
IUPAC Name2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESNCCCNCCCCNC(=O)C(N)C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C17H38N8O2/c18-8-7-10-22-9-5-6-12-24-16(27)14(19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,18-19H2,(H,23,26)(H,24,27)(H4,20,21,25)
InChIKeyORSHFHFJJMJYGF-UHFFFAOYSA-N
XLogP-1.90
TPSA186.67 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The IUPAC name of 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (CID 10572237) is 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.
What is the SMILES notation for 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The canonical SMILES for 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is NCCCNCCCCNC(=O)C(N)C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The InChIKey is ORSHFHFJJMJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N8O2/c18-8-7-10-22-9-5-6-12-24-16(27)14(19)15(26)23-11-3-1-2-4-13-25-17(20)21/h14,22H,1-13,18-19H2,(H,23,26)(H,24,27)(H4,20,21,25).
What are the key properties of 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide has a molecular weight of 386.55 g/mol, XLogP of -1.90, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is sourced from PubChem (CID 10572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).