(2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide

C33H41N3O8 — CID 137497710

About (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide

(2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide (PubChem CID 137497710) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide
• PubChem CID: 137497710
• Molecular Formula: C33H41N3O8
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide
• SMILES: CNC(=O)[C@@H](C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc([C@@H](COC)OC3CCCCO3)cc2)cc1
• InChI: InChI=1S/C33H41N3O8/c1-34-31(37)30(32(38)35-44-29-9-5-7-21-42-29)36(2)33(39)26-18-14-24(15-19-26)11-10-23-12-16-25(17-13-23)27(22-40-3)43-28-8-4-6-20-41-28/h12-19,27-30H,4-9,20-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,28?,29?,30+/m1/s1
• InChIKey: PMCNMVSCDGJSGA-ZRSAMKBMSA-N
• XLogP: 3.08
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide?

The IUPAC name of (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide (CID 137497710) is (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide.

What is the SMILES notation for (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide?

The canonical SMILES for (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide is CNC(=O)[C@@H](C(=O)NOC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc([C@@H](COC)OC3CCCCO3)cc2)cc1.

What is the InChIKey of (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide?

The InChIKey is PMCNMVSCDGJSGA-ZRSAMKBMSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-34-31(37)30(32(38)35-44-29-9-5-7-21-42-29)36(2)33(39)26-18-14-24(15-19-26)11-10-23-12-16-25(17-13-23)27(22-40-3)43-28-8-4-6-20-41-28/h12-19,27-30H,4-9,20-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,28?,29?,30+/m1/s1.

What are the key properties of (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide?

(2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide has a molecular weight of 607.70 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide is sourced from PubChem (CID 137497710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).