N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)

C35H48F9N5O8 — CID 11787731

About N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 11787731) has the molecular formula C35H48F9N5O8 and a molecular weight of 837.78 g/mol. Its IUPAC name is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 11787731
• Molecular Formula: C35H48F9N5O8
• Molecular Weight: 837.78 g/mol
• Exact Mass: 837.34
• IUPAC Name: N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H45N5O2.3C2HF3O2/c1-2-10-28(35)34-27(23-24-13-15-26(16-14-24)25-11-4-3-5-12-25)29(36)33-22-9-21-32-19-7-6-18-31-20-8-17-30;3*3-2(4,5)1(6)7/h3-5,11-16,27,31-32H,2,6-10,17-23,30H2,1H3,(H,33,36)(H,34,35);3*(H,6,7)/t27-;;;/m0.../s1
• InChIKey: AXIPZNHMKISGHF-NWFGNCPBSA-N
• XLogP: 4.90
• TPSA: 220.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid) (CID 11787731) is N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid) is CCCC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCNCCCCNCCCN.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-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AXIPZNHMKISGHF-NWFGNCPBSA-N. The full InChI is InChI=1S/C29H45N5O2.3C2HF3O2/c1-2-10-28(35)34-27(23-24-13-15-26(16-14-24)25-11-4-3-5-12-25)29(36)33-22-9-21-32-19-7-6-18-31-20-8-17-30;3*3-2(4,5)1(6)7/h3-5,11-16,27,31-32H,2,6-10,17-23,30H2,1H3,(H,33,36)(H,34,35);3*(H,6,7)/t27-;;;/m0.../s1.

What are the key properties of N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)?

N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 837.78 g/mol, XLogP of 4.90, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11787731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).