methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C35H40N2O6 — CID 134355817

About methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 134355817) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 134355817
• Molecular Formula: C35H40N2O6
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.29
• IUPAC Name: methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1
• InChI: InChI=1S/C35H40N2O6/c1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29/h4-18,28,32H,3,19-25H2,1-2H3,(H,36,38)/b18-13+/t32-/m0/s1
• InChIKey: XISQEDSBWFAOKD-JQZLHZHWSA-N
• XLogP: 5.21
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 134355817) is methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.

What is the InChIKey of methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is XISQEDSBWFAOKD-JQZLHZHWSA-N. The full InChI is InChI=1S/C35H40N2O6/c1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29/h4-18,28,32H,3,19-25H2,1-2H3,(H,36,38)/b18-13+/t32-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 584.71 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 134355817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).