ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

C33H45N3O7 — CID 145376913

About ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide

ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 145376913) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 145376913
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide
• SMILES: CC.CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CCOC(C)(C)O)cc2)cc1
• InChI: InChI=1S/C31H39N3O7.C2H6/c1-30(2,38)40-21-19-24-13-11-22(12-14-24)9-10-23-15-17-25(18-16-23)27(35)34(5)31(3,28(36)32-4)29(37)33-41-26-8-6-7-20-39-26;1-2/h11-18,26,38H,6-8,19-21H2,1-5H3,(H,32,36)(H,33,37);1-2H3/t26?,31-;/m0./s1
• InChIKey: LAMHZCQFEHLSRP-KUOQGLPESA-N
• XLogP: 3.55
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide (CID 145376913) is ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is CC.CNC(=O)[C@@](C)(C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CCOC(C)(C)O)cc2)cc1.

What is the InChIKey of ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is LAMHZCQFEHLSRP-KUOQGLPESA-N. The full InChI is InChI=1S/C31H39N3O7.C2H6/c1-30(2,38)40-21-19-24-13-11-22(12-14-24)9-10-23-15-17-25(18-16-23)27(35)34(5)31(3,28(36)32-4)29(37)33-41-26-8-6-7-20-39-26;1-2/h11-18,26,38H,6-8,19-21H2,1-5H3,(H,32,36)(H,33,37);1-2H3/t26?,31-;/m0./s1.

What are the key properties of ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide?

ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 595.74 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-2-[[4-[2-[4-[2-(2-hydroxypropan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N,2-dimethyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 145376913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).