(3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C38H57N3O9 — CID 66885480

About (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 66885480) has the molecular formula C38H57N3O9 and a molecular weight of 699.89 g/mol. Its IUPAC name is (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 66885480
• Molecular Formula: C38H57N3O9
• Molecular Weight: 699.89 g/mol
• Exact Mass: 699.41
• IUPAC Name: (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C(C(C)(C)C)[C@@H](CNC(=O)CO)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C38H57N3O9/c1-26(22-47-6)23-48-24-27-8-11-29(12-9-27)35-30(19-39-34(43)21-42)36(38(2,3)4)41(37(44)45)20-33(35)50-25-28-10-13-32-31(18-28)40(15-17-49-32)14-7-16-46-5/h8-13,18,26,30,33,35-36,42H,7,14-17,19-25H2,1-6H3,(H,39,43)(H,44,45)/t26-,30-,33-,35-,36?/m0/s1
• InChIKey: OYZPPBGSOWXLJX-VVHBVIBVSA-N
• XLogP: 4.52
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 66885480) is (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C(C(C)(C)C)[C@@H](CNC(=O)CO)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is OYZPPBGSOWXLJX-VVHBVIBVSA-N. The full InChI is InChI=1S/C38H57N3O9/c1-26(22-47-6)23-48-24-27-8-11-29(12-9-27)35-30(19-39-34(43)21-42)36(38(2,3)4)41(37(44)45)20-33(35)50-25-28-10-13-32-31(18-28)40(15-17-49-32)14-7-16-46-5/h8-13,18,26,30,33,35-36,42H,7,14-17,19-25H2,1-6H3,(H,39,43)(H,44,45)/t26-,30-,33-,35-,36?/m0/s1.

What are the key properties of (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 699.89 g/mol, XLogP of 4.52, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-2-tert-butyl-3-[[(2-hydroxyacetyl)amino]methyl]-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66885480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).