2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate

C39H42N2O5 — CID 142696596

About 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate

2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 142696596) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

• Compound Name: 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
• PubChem CID: 142696596
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
• SMILES: CC(C)(C)OC(=O)N[C@H](/C=C/C(=O)OCCc1ccccc1)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H42N2O5/c1-38(2,3)46-37(44)40-34(25-27-36(43)45-29-28-30-16-8-4-9-17-30)24-26-35(42)41-39(31-18-10-5-11-19-31,32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,25,27,34H,24,26,28-29H2,1-3H3,(H,40,44)(H,41,42)/b27-25+/t34-/m0/s1
• InChIKey: VPZNMFGSMXEGDE-KLFOJWPUSA-N
• XLogP: 7.11
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?

The IUPAC name of 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 142696596) is 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate.

What is the SMILES notation for 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?

The canonical SMILES for 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate is CC(C)(C)OC(=O)N[C@H](/C=C/C(=O)OCCc1ccccc1)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?

The InChIKey is VPZNMFGSMXEGDE-KLFOJWPUSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-38(2,3)46-37(44)40-34(25-27-36(43)45-29-28-30-16-8-4-9-17-30)24-26-35(42)41-39(31-18-10-5-11-19-31,32-20-12-6-13-21-32)33-22-14-7-15-23-33/h4-23,25,27,34H,24,26,28-29H2,1-3H3,(H,40,44)(H,41,42)/b27-25+/t34-/m0/s1.

What are the key properties of 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?

2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 618.77 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 142696596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).