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

C47H56N4O7 — CID 11007272

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

ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 11007272) has the molecular formula C47H56N4O7 and a molecular weight of 788.99 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• PubChem CID: 11007272
• Molecular Formula: C47H56N4O7
• Molecular Weight: 788.99 g/mol
• Exact Mass: 788.41
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C47H56N4O7/c1-5-57-42(53)31-29-38(28-30-41(52)50-47(35-21-12-7-13-22-35,36-23-14-8-15-24-36)37-25-16-9-17-26-37)48-43(54)40(33-34-19-10-6-11-20-34)51-32-18-27-39(44(51)55)49-45(56)58-46(2,3)4/h7-9,12-18,21-27,29,31-32,34,38,40H,5-6,10-11,19-20,28,30,33H2,1-4H3,(H,48,54)(H,49,56)(H,50,52)/b31-29+/t38-,40-/m0/s1
• InChIKey: BJZVWHOXHLOQHF-KGAHMXHJSA-N
• XLogP: 8.20
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.99
LogP ≤ 5	8.20
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-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 11007272) is ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

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

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](CC1CCCCC1)n1cccc(NC(=O)OC(C)(C)C)c1=O.

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

The InChIKey is BJZVWHOXHLOQHF-KGAHMXHJSA-N. The full InChI is InChI=1S/C47H56N4O7/c1-5-57-42(53)31-29-38(28-30-41(52)50-47(35-21-12-7-13-22-35,36-23-14-8-15-24-36)37-25-16-9-17-26-37)48-43(54)40(33-34-19-10-6-11-20-34)51-32-18-27-39(44(51)55)49-45(56)58-46(2,3)4/h7-9,12-18,21-27,29,31-32,34,38,40H,5-6,10-11,19-20,28,30,33H2,1-4H3,(H,48,54)(H,49,56)(H,50,52)/b31-29+/t38-,40-/m0/s1.

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

ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 788.99 g/mol, XLogP of 8.20, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 11007272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).