1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid

C48H50N4O10S — CID 87955809

About 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid

1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid (PubChem CID 87955809) has the molecular formula C48H50N4O10S and a molecular weight of 875.01 g/mol. Its IUPAC name is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid
• PubChem CID: 87955809
• Molecular Formula: C48H50N4O10S
• Molecular Weight: 875.01 g/mol
• Exact Mass: 874.32
• IUPAC Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid
• SMILES: CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCCC2C(=O)O)ccc(Sc2ccc(/C=C/C(=O)N3CCCCC3C(=O)O)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
• InChI: InChI=1S/C48H50N4O10S/c1-29(2)33-13-5-7-15-35(33)43-31(21-25-41(53)49-27-11-9-17-37(49)47(55)56)19-23-39(45(43)51(59)60)63-40-24-20-32(22-26-42(54)50-28-12-10-18-38(50)48(57)58)44(46(40)52(61)62)36-16-8-6-14-34(36)30(3)4/h5-8,13-16,19-26,29-30,37-38H,9-12,17-18,27-28H2,1-4H3,(H,55,56)(H,57,58)/b25-21+,26-22+
• InChIKey: ZIFXNNWNFZTTEL-CDTUYSNOSA-N
• XLogP: 10.19
• TPSA: 201.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.01
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
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 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid?

The IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid (CID 87955809) is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCCCC2C(=O)O)ccc(Sc2ccc(/C=C/C(=O)N3CCCCC3C(=O)O)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-].

What is the InChIKey of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid?

The InChIKey is ZIFXNNWNFZTTEL-CDTUYSNOSA-N. The full InChI is InChI=1S/C48H50N4O10S/c1-29(2)33-13-5-7-15-35(33)43-31(21-25-41(53)49-27-11-9-17-37(49)47(55)56)19-23-39(45(43)51(59)60)63-40-24-20-32(22-26-42(54)50-28-12-10-18-38(50)48(57)58)44(46(40)52(61)62)36-16-8-6-14-34(36)30(3)4/h5-8,13-16,19-26,29-30,37-38H,9-12,17-18,27-28H2,1-4H3,(H,55,56)(H,57,58)/b25-21+,26-22+.

What are the key properties of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid?

1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid has a molecular weight of 875.01 g/mol, XLogP of 10.19, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-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]piperidine-2-carboxylic acid is sourced from PubChem (CID 87955809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).