(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide

C20H37F7N6O2 — CID 10301860

About (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide (PubChem CID 10301860) has the molecular formula C20H37F7N6O2 and a molecular weight of 526.54 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide
• PubChem CID: 10301860
• Molecular Formula: C20H37F7N6O2
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.29
• IUPAC Name: (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide
• SMILES: NCCCNCCCCNCCCNC(=O)[C@H](N)CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H37F7N6O2/c21-18(22,19(23,24)20(25,26)27)17(35)33-13-2-1-7-15(29)16(34)32-14-6-12-31-10-4-3-9-30-11-5-8-28/h15,30-31H,1-14,28-29H2,(H,32,34)(H,33,35)/t15-/m1/s1
• InChIKey: DZZUMTZUEQJLFR-OAHLLOKOSA-N
• XLogP: 1.25
• TPSA: 134.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide?

The IUPAC name of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide (CID 10301860) is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide.

What is the SMILES notation for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide?

The canonical SMILES for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide is NCCCNCCCCNCCCNC(=O)[C@H](N)CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide?

The InChIKey is DZZUMTZUEQJLFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H37F7N6O2/c21-18(22,19(23,24)20(25,26)27)17(35)33-13-2-1-7-15(29)16(34)32-14-6-12-31-10-4-3-9-30-11-5-8-28/h15,30-31H,1-14,28-29H2,(H,32,34)(H,33,35)/t15-/m1/s1.

What are the key properties of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide?

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide has a molecular weight of 526.54 g/mol, XLogP of 1.25, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide is sourced from PubChem (CID 10301860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).