3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide

C18H40N8O2 — CID 10573086

IUPAC3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
SMILESNCCCNCCCCNC(=O)NCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H40N8O2/c19-9-7-11-22-10-5-6-14-25-18(28)26-15-8-16(27)23-12-3-1-2-4-13-24-17(20)21/h22H,1-15,19H2,(H,23,27)(H4,20,21,24)(H2,25,26,28)
InChIKeyBSVFEQHSWXVGCT-UHFFFAOYSA-N
MW400.57 g/mol
LogP-0.66
Rot. Bonds18

About 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide

3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide (PubChem CID 10573086) has the molecular formula C18H40N8O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
PubChem CID10573086
Molecular FormulaC18H40N8O2
Molecular Weight400.57 g/mol
Exact Mass400.33
IUPAC Name3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide
SMILESNCCCNCCCCNC(=O)NCCC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H40N8O2/c19-9-7-11-22-10-5-6-14-25-18(28)26-15-8-16(27)23-12-3-1-2-4-13-24-17(20)21/h22H,1-15,19H2,(H,23,27)(H4,20,21,24)(H2,25,26,28)
InChIKeyBSVFEQHSWXVGCT-UHFFFAOYSA-N
XLogP-0.66
TPSA172.68 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 5-0.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The IUPAC name of 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide (CID 10573086) is 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide.
What is the SMILES notation for 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The canonical SMILES for 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide is NCCCNCCCCNC(=O)NCCC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
The InChIKey is BSVFEQHSWXVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N8O2/c19-9-7-11-22-10-5-6-14-25-18(28)26-15-8-16(27)23-12-3-1-2-4-13-24-17(20)21/h22H,1-15,19H2,(H,23,27)(H4,20,21,24)(H2,25,26,28).
What are the key properties of 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide?
3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide has a molecular weight of 400.57 g/mol, XLogP of -0.66, 18 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[6-(diaminomethylideneamino)hexyl]propanamide is sourced from PubChem (CID 10573086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).