ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

C40H44N4O7 — CID 10908620

About ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 10908620) has the molecular formula C40H44N4O7 and a molecular weight of 692.81 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• PubChem CID: 10908620
• Molecular Formula: C40H44N4O7
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.32
• IUPAC Name: ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)Cn1cccc(NC(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C40H44N4O7/c1-5-50-36(47)26-24-32(41-35(46)28-44-27-15-22-33(37(44)48)42-38(49)51-39(2,3)4)23-25-34(45)43-40(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-22,24,26-27,32H,5,23,25,28H2,1-4H3,(H,41,46)(H,42,49)(H,43,45)/b26-24+/t32-/m0/s1
• InChIKey: SJGYMMDJCBLRAU-GJHRFRTNSA-N
• XLogP: 5.69
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 10908620) is ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)Cn1cccc(NC(=O)OC(C)(C)C)c1=O.

What is the InChIKey of ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The InChIKey is SJGYMMDJCBLRAU-GJHRFRTNSA-N. The full InChI is InChI=1S/C40H44N4O7/c1-5-50-36(47)26-24-32(41-35(46)28-44-27-15-22-33(37(44)48)42-38(49)51-39(2,3)4)23-25-34(45)43-40(29-16-9-6-10-17-29,30-18-11-7-12-19-30)31-20-13-8-14-21-31/h6-22,24,26-27,32H,5,23,25,28H2,1-4H3,(H,41,46)(H,42,49)(H,43,45)/b26-24+/t32-/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 692.81 g/mol, XLogP of 5.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]acetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 10908620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).