[2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C29H32N2O8 — CID 155112156

About [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 155112156) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 155112156
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@@](C)(C=O)CO[C@@H](C)C(O)(c2ccccc2)c2ccccc2)c1OCOC(C)=O
• InChI: InChI=1S/C29H32N2O8/c1-20(29(35,22-11-7-5-8-12-22)23-13-9-6-10-14-23)37-18-28(3,17-32)31-27(34)25-26(39-19-38-21(2)33)24(36-4)15-16-30-25/h5-17,20,35H,18-19H2,1-4H3,(H,31,34)/t20-,28-/m0/s1
• InChIKey: KBDHIDMTFUKDDJ-MMTVBGGISA-N
• XLogP: 3.02
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 155112156) is [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@@](C)(C=O)CO[C@@H](C)C(O)(c2ccccc2)c2ccccc2)c1OCOC(C)=O.

What is the InChIKey of [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is KBDHIDMTFUKDDJ-MMTVBGGISA-N. The full InChI is InChI=1S/C29H32N2O8/c1-20(29(35,22-11-7-5-8-12-22)23-13-9-6-10-14-23)37-18-28(3,17-32)31-27(34)25-26(39-19-38-21(2)33)24(36-4)15-16-30-25/h5-17,20,35H,18-19H2,1-4H3,(H,31,34)/t20-,28-/m0/s1.

What are the key properties of [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 536.58 g/mol, XLogP of 3.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-1-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]oxy-2-methyl-3-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 155112156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).