4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid

C34H55N3O10 — CID 178048726

About 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid

4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid (PubChem CID 178048726) has the molecular formula C34H55N3O10 and a molecular weight of 665.83 g/mol. Its IUPAC name is 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
• PubChem CID: 178048726
• Molecular Formula: C34H55N3O10
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.39
• IUPAC Name: 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
• SMILES: CC(C)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)NCCNC(=O)C(C)(C)CCOC(C)(C)CCC(=O)O)O1
• InChI: InChI=1S/C34H55N3O10/c1-21(2)31(42)44-20-23-9-10-25(37-22(3)4)26(17-23)46-29-19-24(38)18-27(47-29)30(41)35-14-15-36-32(43)33(5,6)13-16-45-34(7,8)12-11-28(39)40/h9-10,17,21-22,24,27,29,37-38H,11-16,18-20H2,1-8H3,(H,35,41)(H,36,43)(H,39,40)
• InChIKey: CXYGINJHDPTEPM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 181.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid?

The IUPAC name of 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid (CID 178048726) is 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid.

What is the SMILES notation for 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid?

The canonical SMILES for 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid is CC(C)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)NCCNC(=O)C(C)(C)CCOC(C)(C)CCC(=O)O)O1.

What is the InChIKey of 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid?

The InChIKey is CXYGINJHDPTEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N3O10/c1-21(2)31(42)44-20-23-9-10-25(37-22(3)4)26(17-23)46-29-19-24(38)18-27(47-29)30(41)35-14-15-36-32(43)33(5,6)13-16-45-34(7,8)12-11-28(39)40/h9-10,17,21-22,24,27,29,37-38H,11-16,18-20H2,1-8H3,(H,35,41)(H,36,43)(H,39,40).

What are the key properties of 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid?

4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid has a molecular weight of 665.83 g/mol, XLogP of 3.76, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid is sourced from PubChem (CID 178048726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).