ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C32H36N4O7 — CID 44528608

About ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 44528608) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• PubChem CID: 44528608
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C32H36N4O7/c1-2-41-31(39)23-6-8-24(9-7-23)34-32(40)35-27(17-21-3-10-26(37)11-4-21)30(38)33-25-13-15-36(16-14-25)19-22-5-12-28-29(18-22)43-20-42-28/h3-12,18,25,27,37H,2,13-17,19-20H2,1H3,(H,33,38)(H2,34,35,40)/t27-/m0/s1
• InChIKey: CXSMJSUWUVYFEN-MHZLTWQESA-N
• XLogP: 3.81
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 44528608) is ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

The InChIKey is CXSMJSUWUVYFEN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H36N4O7/c1-2-41-31(39)23-6-8-24(9-7-23)34-32(40)35-27(17-21-3-10-26(37)11-4-21)30(38)33-25-13-15-36(16-14-25)19-22-5-12-28-29(18-22)43-20-42-28/h3-12,18,25,27,37H,2,13-17,19-20H2,1H3,(H,33,38)(H2,34,35,40)/t27-/m0/s1.

What are the key properties of ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?

ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 588.66 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-1-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44528608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).