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

C19H40N8O3 — CID 10836300

IUPAC2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESCC(=O)NC(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN
InChIInChI=1S/C19H40N8O3/c1-15(28)27-16(18(30)25-13-7-6-10-23-11-8-9-20)17(29)24-12-4-2-3-5-14-26-19(21)22/h16,23H,2-14,20H2,1H3,(H,24,29)(H,25,30)(H,27,28)(H4,21,22,26)
InChIKeyONGPPAZQRARPBJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP-1.72
Rot. Bonds18

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

2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (PubChem CID 10836300) has the molecular formula C19H40N8O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.

Molecular Properties

Compound Name2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
PubChem CID10836300
Molecular FormulaC19H40N8O3
Molecular Weight428.58 g/mol
Exact Mass428.32
IUPAC Name2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
SMILESCC(=O)NC(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN
InChIInChI=1S/C19H40N8O3/c1-15(28)27-16(18(30)25-13-7-6-10-23-11-8-9-20)17(29)24-12-4-2-3-5-14-26-19(21)22/h16,23H,2-14,20H2,1H3,(H,24,29)(H,25,30)(H,27,28)(H4,21,22,26)
InChIKeyONGPPAZQRARPBJ-UHFFFAOYSA-N
XLogP-1.72
TPSA189.75 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 5-1.72
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-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The IUPAC name of 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide (CID 10836300) is 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide.
What is the SMILES notation for 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The canonical SMILES for 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is CC(=O)NC(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN.
What is the InChIKey of 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
The InChIKey is ONGPPAZQRARPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N8O3/c1-15(28)27-16(18(30)25-13-7-6-10-23-11-8-9-20)17(29)24-12-4-2-3-5-14-26-19(21)22/h16,23H,2-14,20H2,1H3,(H,24,29)(H,25,30)(H,27,28)(H4,21,22,26).
What are the key properties of 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide?
2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide has a molecular weight of 428.58 g/mol, XLogP of -1.72, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide is sourced from PubChem (CID 10836300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).