tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

C34H53NO11 — CID 58107588

About tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 58107588) has the molecular formula C34H53NO11 and a molecular weight of 651.79 g/mol. Its IUPAC name is tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• PubChem CID: 58107588
• Molecular Formula: C34H53NO11
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.36
• IUPAC Name: tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• SMILES: CC(=O)c1ccc(C(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C34H53NO11/c1-24(36)25-11-13-26(14-12-25)30(40)35-34(21-41-18-15-27(37)44-31(2,3)4,22-42-19-16-28(38)45-32(5,6)7)23-43-20-17-29(39)46-33(8,9)10/h11-14H,15-23H2,1-10H3,(H,35,40)
• InChIKey: NKWBRRQFZDQIMP-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (CID 58107588) is tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is CC(=O)c1ccc(C(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The InChIKey is NKWBRRQFZDQIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO11/c1-24(36)25-11-13-26(14-12-25)30(40)35-34(21-41-18-15-27(37)44-31(2,3)4,22-42-19-16-28(38)45-32(5,6)7)23-43-20-17-29(39)46-33(8,9)10/h11-14H,15-23H2,1-10H3,(H,35,40).

What are the key properties of tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 651.79 g/mol, XLogP of 4.60, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 58107588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).