(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

C41H55N3O10 — CID 118885092

About (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide

(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (PubChem CID 118885092) has the molecular formula C41H55N3O10 and a molecular weight of 749.90 g/mol. Its IUPAC name is (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 118885092
• Molecular Formula: C41H55N3O10
• Molecular Weight: 749.90 g/mol
• Exact Mass: 749.39
• IUPAC Name: (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]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(C(COCCCOC3CCCCO3)OC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C41H55N3O10/c1-41(39(46)42-2,40(47)43-54-37-13-6-9-27-52-37)44(3)38(45)33-22-18-31(19-23-33)15-14-30-16-20-32(21-17-30)34(53-36-12-5-8-26-51-36)29-48-24-10-28-50-35-11-4-7-25-49-35/h16-23,34-37H,4-13,24-29H2,1-3H3,(H,42,46)(H,43,47)/t34?,35?,36?,37?,41-/m0/s1
• InChIKey: NNWTYRYBXJNRQU-TVTJBVKUSA-N
• XLogP: 4.77
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide (CID 118885092) is (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]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-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]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(C(COCCCOC3CCCCO3)OC3CCCCO3)cc2)cc1.

What is the InChIKey of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is NNWTYRYBXJNRQU-TVTJBVKUSA-N. The full InChI is InChI=1S/C41H55N3O10/c1-41(39(46)42-2,40(47)43-54-37-13-6-9-27-52-37)44(3)38(45)33-22-18-31(19-23-33)15-14-30-16-20-32(21-17-30)34(53-36-12-5-8-26-51-36)29-48-24-10-28-50-35-11-4-7-25-49-35/h16-23,34-37H,4-13,24-29H2,1-3H3,(H,42,46)(H,43,47)/t34?,35?,36?,37?,41-/m0/s1.

What are the key properties of (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide?

(2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 749.90 g/mol, XLogP of 4.77, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,2-dimethyl-2-[methyl-[4-[2-[4-[1-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)propoxy]ethyl]phenyl]ethynyl]benzoyl]amino]-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 118885092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).