(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

C35H45N3O8 — CID 90436050

About (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (PubChem CID 90436050) has the molecular formula C35H45N3O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 90436050
• Molecular Formula: C35H45N3O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.32
• IUPAC Name: (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CCOCCOC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C35H45N3O8/c1-35(33(40)36-2,34(41)37-46-31-9-5-7-22-44-31)38(3)32(39)29-18-16-27(17-19-29)11-10-26-12-14-28(15-13-26)20-23-42-24-25-45-30-8-4-6-21-43-30/h12-19,30-31H,4-9,20-25H2,1-3H3,(H,36,40)(H,37,41)/t30?,31?,35-/m0/s1
• InChIKey: IQJSQGUSQFHAPH-HRRPHCOOSA-N
• XLogP: 3.34
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (CID 90436050) is (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide is CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CCOCCOC3CCCCO3)cc2)cc1.

What is the InChIKey of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is IQJSQGUSQFHAPH-HRRPHCOOSA-N. The full InChI is InChI=1S/C35H45N3O8/c1-35(33(40)36-2,34(41)37-46-31-9-5-7-22-44-31)38(3)32(39)29-18-16-27(17-19-29)11-10-26-12-14-28(15-13-26)20-23-42-24-25-45-30-8-4-6-21-43-30/h12-19,30-31H,4-9,20-25H2,1-3H3,(H,36,40)(H,37,41)/t30?,31?,35-/m0/s1.

What are the key properties of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 635.76 g/mol, XLogP of 3.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 90436050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).