5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid

C30H55NO12 — CID 146199219

About 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid

5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146199219) has the molecular formula C30H55NO12 and a molecular weight of 621.77 g/mol. Its IUPAC name is 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146199219
• Molecular Formula: C30H55NO12
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.37
• IUPAC Name: 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(O)OC(C)(C)C)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C30H55NO12/c1-27(2,3)41-24(35)13-16-38-19-30(31-22(32)11-10-12-23(33)34,20-39-17-14-25(36)42-28(4,5)6)21-40-18-15-26(37)43-29(7,8)9/h24,35H,10-21H2,1-9H3,(H,31,32)(H,33,34)
• InChIKey: ZDLWKJLRSLXVMC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 176.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid (CID 146199219) is 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(O)OC(C)(C)C)NC(=O)CCCC(=O)O.

What is the InChIKey of 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZDLWKJLRSLXVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO12/c1-27(2,3)41-24(35)13-16-38-19-30(31-22(32)11-10-12-23(33)34,20-39-17-14-25(36)42-28(4,5)6)21-40-18-15-26(37)43-29(7,8)9/h24,35H,10-21H2,1-9H3,(H,31,32)(H,33,34).

What are the key properties of 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid?

5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 621.77 g/mol, XLogP of 3.13, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146199219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).