ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

C50H54N4O10S — CID 87955216

About ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate

ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (PubChem CID 87955216) has the molecular formula C50H54N4O10S and a molecular weight of 903.07 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• PubChem CID: 87955216
• Molecular Formula: C50H54N4O10S
• Molecular Weight: 903.07 g/mol
• Exact Mass: 902.36
• IUPAC Name: ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C1
• InChI: InChI=1S/C50H54N4O10S/c1-7-63-49(57)35-25-27-51(29-35)43(55)23-19-33-17-21-41(47(53(59)60)45(33)39-15-11-9-13-37(39)31(3)4)65-42-22-18-34(20-24-44(56)52-28-26-36(30-52)50(58)64-8-2)46(48(42)54(61)62)40-16-12-10-14-38(40)32(5)6/h9-24,31-32,35-36H,7-8,25-30H2,1-6H3/b23-19+,24-20+
• InChIKey: HIXGYSMTENWYEG-BLVCXSLXSA-N
• XLogP: 10.08
• TPSA: 179.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.07
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate (CID 87955216) is ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCC(C(=O)OCC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C1.

What is the InChIKey of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

The InChIKey is HIXGYSMTENWYEG-BLVCXSLXSA-N. The full InChI is InChI=1S/C50H54N4O10S/c1-7-63-49(57)35-25-27-51(29-35)43(55)23-19-33-17-21-41(47(53(59)60)45(33)39-15-11-9-13-37(39)31(3)4)65-42-22-18-34(20-24-44(56)52-28-26-36(30-52)50(58)64-8-2)46(48(42)54(61)62)40-16-12-10-14-38(40)32(5)6/h9-24,31-32,35-36H,7-8,25-30H2,1-6H3/b23-19+,24-20+.

What are the key properties of ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate?

ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate has a molecular weight of 903.07 g/mol, XLogP of 10.08, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 87955216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).