tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate

C34H50N2O7 — CID 158510016

About tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate

tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate (PubChem CID 158510016) has the molecular formula C34H50N2O7 and a molecular weight of 598.78 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
• PubChem CID: 158510016
• Molecular Formula: C34H50N2O7
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.36
• IUPAC Name: tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
• SMILES: CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCOCCN)Cc1ccc(OC(C)(C)C)cc1
• InChI: InChI=1S/C34H50N2O7/c1-33(2,3)42-28-14-12-26(13-15-28)22-27(32(39)43-34(4,5)6)24-30(37)29(23-25-10-8-7-9-11-25)36-31(38)16-18-40-20-21-41-19-17-35/h7-15,27,29H,16-24,35H2,1-6H3,(H,36,38)/t27-,29+/m1/s1
• InChIKey: LIZVTIYHCLJXGD-PXJZQJOASA-N
• XLogP: 4.43
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate?

The IUPAC name of tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate (CID 158510016) is tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate?

The canonical SMILES for tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate is CC(C)(C)OC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCOCCOCCN)Cc1ccc(OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate?

The InChIKey is LIZVTIYHCLJXGD-PXJZQJOASA-N. The full InChI is InChI=1S/C34H50N2O7/c1-33(2,3)42-28-14-12-26(13-15-28)22-27(32(39)43-34(4,5)6)24-30(37)29(23-25-10-8-7-9-11-25)36-31(38)16-18-40-20-21-41-19-17-35/h7-15,27,29H,16-24,35H2,1-6H3,(H,36,38)/t27-,29+/m1/s1.

What are the key properties of tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate?

tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate has a molecular weight of 598.78 g/mol, XLogP of 4.43, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate is sourced from PubChem (CID 158510016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).