N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide

C46H50N8O8S — CID 87955639

About N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide

N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide (PubChem CID 87955639) has the molecular formula C46H50N8O8S and a molecular weight of 875.02 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide
• PubChem CID: 87955639
• Molecular Formula: C46H50N8O8S
• Molecular Weight: 875.02 g/mol
• Exact Mass: 874.35
• IUPAC Name: N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide
• SMILES: CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCN(NC=O)CC2)ccc(Sc2ccc(/C=C/C(=O)N3CCN(NC=O)CC3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
• InChI: InChI=1S/C46H50N8O8S/c1-31(2)35-9-5-7-11-37(35)43-33(15-19-41(57)49-21-25-51(26-22-49)47-29-55)13-17-39(45(43)53(59)60)63-40-18-14-34(16-20-42(58)50-23-27-52(28-24-50)48-30-56)44(46(40)54(61)62)38-12-8-6-10-36(38)32(3)4/h5-20,29-32H,21-28H2,1-4H3,(H,47,55)(H,48,56)/b19-15+,20-16+
• InChIKey: YMDXRUVBMZZUED-MXWIWYRXSA-N
• XLogP: 6.87
• TPSA: 191.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.02
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide?

The IUPAC name of N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide (CID 87955639) is N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide.

What is the SMILES notation for N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide?

The canonical SMILES for N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCN(NC=O)CC2)ccc(Sc2ccc(/C=C/C(=O)N3CCN(NC=O)CC3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-].

What is the InChIKey of N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide?

The InChIKey is YMDXRUVBMZZUED-MXWIWYRXSA-N. The full InChI is InChI=1S/C46H50N8O8S/c1-31(2)35-9-5-7-11-37(35)43-33(15-19-41(57)49-21-25-51(26-22-49)47-29-55)13-17-39(45(43)53(59)60)63-40-18-14-34(16-20-42(58)50-23-27-52(28-24-50)48-30-56)44(46(40)54(61)62)38-12-8-6-10-36(38)32(3)4/h5-20,29-32H,21-28H2,1-4H3,(H,47,55)(H,48,56)/b19-15+,20-16+.

What are the key properties of N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide?

N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide has a molecular weight of 875.02 g/mol, XLogP of 6.87, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[4-[4-[(E)-3-(4-formamidopiperazin-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]piperazin-1-yl]formamide is sourced from PubChem (CID 87955639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).