N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide

C28H30N4O5 — CID 89327611

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide (PubChem CID 89327611) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide
• PubChem CID: 89327611
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C28H30N4O5/c1-17(33)26(28(36)32-37)31-27(35)21-9-7-18(8-10-21)19-11-13-22(14-12-19)30-25(34)16-29-24-15-23(24)20-5-3-2-4-6-20/h2-14,17,23-24,26,29,33,37H,15-16H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,23-,24-,26+/m1/s1
• InChIKey: LSVHNBWQGQFIFZ-KPPCOUORSA-N
• XLogP: 2.42
• TPSA: 139.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.42
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide (CID 89327611) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)CN[C@@H]3C[C@@H]3c3ccccc3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide?

The InChIKey is LSVHNBWQGQFIFZ-KPPCOUORSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-17(33)26(28(36)32-37)31-27(35)21-9-7-18(8-10-21)19-11-13-22(14-12-19)30-25(34)16-29-24-15-23(24)20-5-3-2-4-6-20/h2-14,17,23-24,26,29,33,37H,15-16H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t17-,23-,24-,26+/m1/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide?

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide has a molecular weight of 502.57 g/mol, XLogP of 2.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[[(1R,2R)-2-phenylcyclopropyl]amino]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 89327611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).