(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide

C28H38N4O5 — CID 73058295

About (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide

(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide (PubChem CID 73058295) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide
• PubChem CID: 73058295
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide
• SMILES: CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C28H38N4O5/c1-2-3-9-23(20-32(36)21-33)27(34)30-26(15-10-22-7-5-4-6-8-22)28(35)29-24-11-13-25(14-12-24)31-16-18-37-19-17-31/h4-8,11-14,21,23,26,36H,2-3,9-10,15-20H2,1H3,(H,29,35)(H,30,34)/t23-,26+/m1/s1
• InChIKey: WNGNRYKPTIFZIR-BVAGGSTKSA-N
• XLogP: 3.23
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide?

The IUPAC name of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide (CID 73058295) is (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide.

What is the SMILES notation for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide?

The canonical SMILES for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide is CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide?

The InChIKey is WNGNRYKPTIFZIR-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-2-3-9-23(20-32(36)21-33)27(34)30-26(15-10-22-7-5-4-6-8-22)28(35)29-24-11-13-25(14-12-24)31-16-18-37-19-17-31/h4-8,11-14,21,23,26,36H,2-3,9-10,15-20H2,1H3,(H,29,35)(H,30,34)/t23-,26+/m1/s1.

What are the key properties of (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide?

(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide has a molecular weight of 510.64 g/mol, XLogP of 3.23, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxo-4-phenylbutan-2-yl]hexanamide is sourced from PubChem (CID 73058295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).