2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid

C15H31F3N6O5 — CID 22062398

IUPAC2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid
SMILESNCCCNCCCCNCCCNC(=O)NCC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C13H30N6O2.C2HF3O3/c14-5-3-8-16-6-1-2-7-17-9-4-10-18-13(21)19-11-12(15)20;3-2(4,5)1(6)8-7/h16-17H,1-11,14H2,(H2,15,20)(H2,18,19,21);7H
InChIKeyMHYZDHBCQFWQSO-UHFFFAOYSA-N
MW432.44 g/mol
LogP-0.97
Rot. Bonds14

About 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid

2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid (PubChem CID 22062398) has the molecular formula C15H31F3N6O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid.

Molecular Properties

Compound Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid
PubChem CID22062398
Molecular FormulaC15H31F3N6O5
Molecular Weight432.44 g/mol
Exact Mass432.23
IUPAC Name2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid
SMILESNCCCNCCCCNCCCNC(=O)NCC(N)=O.O=C(OO)C(F)(F)F
InChIInChI=1S/C13H30N6O2.C2HF3O3/c14-5-3-8-16-6-1-2-7-17-9-4-10-18-13(21)19-11-12(15)20;3-2(4,5)1(6)8-7/h16-17H,1-11,14H2,(H2,15,20)(H2,18,19,21);7H
InChIKeyMHYZDHBCQFWQSO-UHFFFAOYSA-N
XLogP-0.97
TPSA180.83 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 5-0.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid?
The IUPAC name of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid (CID 22062398) is 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid.
What is the SMILES notation for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid?
The canonical SMILES for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid is NCCCNCCCCNCCCNC(=O)NCC(N)=O.O=C(OO)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid?
The InChIKey is MHYZDHBCQFWQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N6O2.C2HF3O3/c14-5-3-8-16-6-1-2-7-17-9-4-10-18-13(21)19-11-12(15)20;3-2(4,5)1(6)8-7/h16-17H,1-11,14H2,(H2,15,20)(H2,18,19,21);7H.
What are the key properties of 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid?
2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid has a molecular weight of 432.44 g/mol, XLogP of -0.97, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoylamino]acetamide;2,2,2-trifluoroethaneperoxoic acid is sourced from PubChem (CID 22062398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).