(3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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

C35H52N2O10 — CID 68851426

About (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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

(3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 68851426) has the molecular formula C35H52N2O10 and a molecular weight of 660.80 g/mol. Its IUPAC name is (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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: (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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: 68851426
• Molecular Formula: C35H52N2O10
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.36
• IUPAC Name: (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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@@H](OC[C@@H](O)COC)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C35H52N2O10/c1-25(19-42-3)20-44-21-26-6-9-28(10-7-26)34-32(17-37(35(39)40)18-33(34)47-24-29(38)23-43-4)46-22-27-8-11-31-30(16-27)36(13-15-45-31)12-5-14-41-2/h6-11,16,25,29,32-34,38H,5,12-15,17-24H2,1-4H3,(H,39,40)/t25-,29-,32-,33+,34+/m0/s1
• InChIKey: GCVUVEJBAFXHRR-NLJMEOQPSA-N
• XLogP: 3.78
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 68851426) is (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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@@H](OC[C@@H](O)COC)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 GCVUVEJBAFXHRR-NLJMEOQPSA-N. The full InChI is InChI=1S/C35H52N2O10/c1-25(19-42-3)20-44-21-26-6-9-28(10-7-26)34-32(17-37(35(39)40)18-33(34)47-24-29(38)23-43-4)46-22-27-8-11-31-30(16-27)36(13-15-45-31)12-5-14-41-2/h6-11,16,25,29,32-34,38H,5,12-15,17-24H2,1-4H3,(H,39,40)/t25-,29-,32-,33+,34+/m0/s1.

What are the key properties of (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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?

(3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 660.80 g/mol, XLogP of 3.78, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-3-[(2S)-2-hydroxy-3-methoxypropoxy]-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 68851426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).