(2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide

C31H41N3O7 — CID 163671429

About (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide

(2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide (PubChem CID 163671429) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide.

Molecular Properties

• Compound Name: (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide
• PubChem CID: 163671429
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide
• SMILES: CNC(=O)[C@@](C)(C(=O)NO)N(C)C(O)c1ccc(C#Cc2ccc(COCC(C)(C)OC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C31H41N3O7/c1-30(2,41-26-8-6-7-19-40-26)21-39-20-24-13-11-22(12-14-24)9-10-23-15-17-25(18-16-23)27(35)34(5)31(3,28(36)32-4)29(37)33-38/h11-18,26-27,35,38H,6-8,19-21H2,1-5H3,(H,32,36)(H,33,37)/t26?,27?,31-/m0/s1
• InChIKey: JCXJHFRZWQZPRY-OXVIYWBMSA-N
• XLogP: 2.86
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide?

The IUPAC name of (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide (CID 163671429) is (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide.

What is the SMILES notation for (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide?

The canonical SMILES for (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide is CNC(=O)[C@@](C)(C(=O)NO)N(C)C(O)c1ccc(C#Cc2ccc(COCC(C)(C)OC3CCCCO3)cc2)cc1.

What is the InChIKey of (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide?

The InChIKey is JCXJHFRZWQZPRY-OXVIYWBMSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-30(2,41-26-8-6-7-19-40-26)21-39-20-24-13-11-22(12-14-24)9-10-23-15-17-25(18-16-23)27(35)34(5)31(3,28(36)32-4)29(37)33-38/h11-18,26-27,35,38H,6-8,19-21H2,1-5H3,(H,32,36)(H,33,37)/t26?,27?,31-/m0/s1.

What are the key properties of (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide?

(2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide has a molecular weight of 567.68 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-hydroxy-2-[[hydroxy-[4-[2-[4-[[2-methyl-2-(oxan-2-yloxy)propoxy]methyl]phenyl]ethynyl]phenyl]methyl]-methylamino]-N',2-dimethylpropanediamide is sourced from PubChem (CID 163671429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).