N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid

C23H24F3N3O6 — CID 71465933

About N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 71465933) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 71465933
• Molecular Formula: C23H24F3N3O6
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: NC1([C@H](NC(=O)c2ccc(C#CC#C[C@@H]3C[C@@H]3CO)cc2)C(=O)NO)CCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N3O4.C2HF3O2/c22-21(10-3-11-21)18(20(27)24-28)23-19(26)15-8-6-14(7-9-15)4-1-2-5-16-12-17(16)13-25;3-2(4,5)1(6)7/h6-9,16-18,25,28H,3,10-13,22H2,(H,23,26)(H,24,27);(H,6,7)/t16-,17-,18-;/m1./s1
• InChIKey: RNQIBXQZXWCLEZ-IIUXMCBISA-N
• XLogP: 0.79
• TPSA: 161.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid (CID 71465933) is N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid is NC1([C@H](NC(=O)c2ccc(C#CC#C[C@@H]3C[C@@H]3CO)cc2)C(=O)NO)CCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is RNQIBXQZXWCLEZ-IIUXMCBISA-N. The full InChI is InChI=1S/C21H23N3O4.C2HF3O2/c22-21(10-3-11-21)18(20(27)24-28)23-19(26)15-8-6-14(7-9-15)4-1-2-5-16-12-17(16)13-25;3-2(4,5)1(6)7/h6-9,16-18,25,28H,3,10-13,22H2,(H,23,26)(H,24,27);(H,6,7)/t16-,17-,18-;/m1./s1.

What are the key properties of N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid?

N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1-aminocyclobutyl)-2-(hydroxyamino)-2-oxoethyl]-4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71465933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).