[2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

C29H30N2O6 — CID 177338305

About [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate

[2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (PubChem CID 177338305) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• PubChem CID: 177338305
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccccc2)c2ccccc2)c1OC(=O)C(C)C
• InChI: InChI=1S/C29H30N2O6/c1-18(2)28(33)37-26-23(35-5)16-17-30-25(26)27(32)31-19(3)29(34)36-20(4)24(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19H,1-5H3,(H,31,32)/t19-/m0/s1
• InChIKey: GMCKIJAFSHRKRD-IBGZPJMESA-N
• XLogP: 4.79
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The IUPAC name of [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate (CID 177338305) is [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate.

What is the SMILES notation for [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The canonical SMILES for [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccccc2)c2ccccc2)c1OC(=O)C(C)C.

What is the InChIKey of [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

The InChIKey is GMCKIJAFSHRKRD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N2O6/c1-18(2)28(33)37-26-23(35-5)16-17-30-25(26)27(32)31-19(3)29(34)36-20(4)24(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-19H,1-5H3,(H,31,32)/t19-/m0/s1.

What are the key properties of [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate?

[2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate has a molecular weight of 502.57 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-(1,1-diphenylprop-1-en-2-yloxy)-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate is sourced from PubChem (CID 177338305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).