N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)

C28H42F9N5O9 — CID 11204995

About N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)

N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11204995) has the molecular formula C28H42F9N5O9 and a molecular weight of 763.65 g/mol. Its IUPAC name is N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 11204995
• Molecular Formula: C28H42F9N5O9
• Molecular Weight: 763.65 g/mol
• Exact Mass: 763.28
• IUPAC Name: N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCC(=O)N[C@@H](C(=O)NCCCNCCCCNCCCN)c1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H39N5O3.3C2HF3O2/c1-2-7-20(29)27-21(18-8-10-19(28)11-9-18)22(30)26-17-6-16-25-14-4-3-13-24-15-5-12-23;3*3-2(4,5)1(6)7/h8-11,21,24-25,28H,2-7,12-17,23H2,1H3,(H,26,30)(H,27,29);3*(H,6,7)/t21-;;;/m1.../s1
• InChIKey: PMELMKVKTOIYDE-RFCADEKQSA-N
• XLogP: 3.06
• TPSA: 240.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid) (CID 11204995) is N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid) is CCCC(=O)N[C@@H](C(=O)NCCCNCCCCNCCCN)c1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is PMELMKVKTOIYDE-RFCADEKQSA-N. The full InChI is InChI=1S/C22H39N5O3.3C2HF3O2/c1-2-7-20(29)27-21(18-8-10-19(28)11-9-18)22(30)26-17-6-16-25-14-4-3-13-24-15-5-12-23;3*3-2(4,5)1(6)7/h8-11,21,24-25,28H,2-7,12-17,23H2,1H3,(H,26,30)(H,27,29);3*(H,6,7)/t21-;;;/m1.../s1.

What are the key properties of N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)?

N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 763.65 g/mol, XLogP of 3.06, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11204995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).