ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate

C30H36N2O6 — CID 15959307

About ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959307) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate
• PubChem CID: 15959307
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CCC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C30H36N2O6/c1-3-37-29(35)19-15-25(21-23-11-7-5-8-12-23)31-27(33)17-18-28(34)32-26(16-20-30(36)38-4-2)22-24-13-9-6-10-14-24/h5-16,19-20,25-26H,3-4,17-18,21-22H2,1-2H3,(H,31,33)(H,32,34)/b19-15+,20-16+/t25-,26+
• InChIKey: NDSWYVYFYYLXLX-LVKSPMBZSA-N
• XLogP: 3.46
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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 ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate (CID 15959307) is ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)CCC(=O)N[C@@H](/C=C/C(=O)OCC)Cc1ccccc1.

What is the InChIKey of ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate?

The InChIKey is NDSWYVYFYYLXLX-LVKSPMBZSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-3-37-29(35)19-15-25(21-23-11-7-5-8-12-23)31-27(33)17-18-28(34)32-26(16-20-30(36)38-4-2)22-24-13-9-6-10-14-24/h5-16,19-20,25-26H,3-4,17-18,21-22H2,1-2H3,(H,31,33)(H,32,34)/b19-15+,20-16+/t25-,26+.

What are the key properties of ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate?

ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 520.63 g/mol, XLogP of 3.46, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[4-[[(E,2R)-5-ethoxy-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-oxobutanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).