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

C41H45N3O6 — CID 45140531

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

ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 45140531) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• PubChem CID: 45140531
• Molecular Formula: C41H45N3O6
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.33
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]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](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
• InChIKey: RBIOEWRVNCMSBI-VRLHVHMNSA-N
• XLogP: 6.74
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 45140531) is ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

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

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]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](NC(=O)OC(C)(C)C)c1ccccc1.

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

The InChIKey is RBIOEWRVNCMSBI-VRLHVHMNSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1.

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

ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 675.83 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 45140531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).