methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate

C31H31F3N4O9S — CID 140548493

About methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate

methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate (PubChem CID 140548493) has the molecular formula C31H31F3N4O9S and a molecular weight of 692.67 g/mol. Its IUPAC name is methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate
• PubChem CID: 140548493
• Molecular Formula: C31H31F3N4O9S
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.18
• IUPAC Name: methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate
• SMILES: COC(=O)N[C@H](C(=O)NC(CC/C=C(/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)C(F)(F)F)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31F3N4O9S/c1-46-29(40)24(37-48(44,45)23-18-16-22(17-19-23)38(42)43)14-9-15-25(31(32,33)34)35-28(39)27(36-30(41)47-2)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-14,16-19,25-27,37H,9,15H2,1-2H3,(H,35,39)(H,36,41)/b24-14+/t25?,27-/m0/s1
• InChIKey: GPQVYRYCHBUJOD-FNNFQLTRSA-N
• XLogP: 4.31
• TPSA: 183.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate?

The IUPAC name of methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate (CID 140548493) is methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate.

What is the SMILES notation for methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate?

The canonical SMILES for methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate is COC(=O)N[C@H](C(=O)NC(CC/C=C(/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC)C(F)(F)F)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate?

The InChIKey is GPQVYRYCHBUJOD-FNNFQLTRSA-N. The full InChI is InChI=1S/C31H31F3N4O9S/c1-46-29(40)24(37-48(44,45)23-18-16-22(17-19-23)38(42)43)14-9-15-25(31(32,33)34)35-28(39)27(36-30(41)47-2)26(20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-14,16-19,25-27,37H,9,15H2,1-2H3,(H,35,39)(H,36,41)/b24-14+/t25?,27-/m0/s1.

What are the key properties of methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate?

methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate has a molecular weight of 692.67 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7,7,7-trifluoro-6-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-2-[(4-nitrophenyl)sulfonylamino]hept-2-enoate is sourced from PubChem (CID 140548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).