N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide

C21H22FN5O4 — CID 58670416

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide (PubChem CID 58670416) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide
• PubChem CID: 58670416
• Molecular Formula: C21H22FN5O4
• Molecular Weight: 427.44 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide
• SMILES: NCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2F)cc1
• InChI: InChI=1S/C21H22FN5O4/c22-17-11-15(20(29)26-18(12-24)21(30)27-31)6-5-14(17)4-1-13-2-7-16(8-3-13)25-19(28)9-10-23/h2-3,5-8,11,18,31H,9-10,12,23-24H2,(H,25,28)(H,26,29)(H,27,30)/t18-/m0/s1
• InChIKey: YICMCGGPZGVVSZ-SFHVURJKSA-N
• XLogP: 0.08
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.44
LogP ≤ 5	0.08
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-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide (CID 58670416) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide is NCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2F)cc1.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide?

The InChIKey is YICMCGGPZGVVSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5O4/c22-17-11-15(20(29)26-18(12-24)21(30)27-31)6-5-14(17)4-1-13-2-7-16(8-3-13)25-19(28)9-10-23/h2-3,5-8,11,18,31H,9-10,12,23-24H2,(H,25,28)(H,26,29)(H,27,30)/t18-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide has a molecular weight of 427.44 g/mol, XLogP of 0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(3-aminopropanoylamino)phenyl]ethynyl]-3-fluorobenzamide is sourced from PubChem (CID 58670416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).