1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid

C50H52N6O14S — CID 87955843

About 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid

1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 87955843) has the molecular formula C50H52N6O14S and a molecular weight of 993.06 g/mol. Its IUPAC name is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid
• PubChem CID: 87955843
• Molecular Formula: C50H52N6O14S
• Molecular Weight: 993.06 g/mol
• Exact Mass: 992.33
• IUPAC Name: 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid
• SMILES: COC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(=O)OC)CC4C(=O)O)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C(C(=O)O)C1
• InChI: InChI=1S/C50H52N6O14S/c1-29(2)33-11-7-9-13-35(33)43-31(17-21-41(57)53-25-23-51(49(63)69-5)27-37(53)47(59)60)15-19-39(45(43)55(65)66)71-40-20-16-32(44(46(40)56(67)68)36-14-10-8-12-34(36)30(3)4)18-22-42(58)54-26-24-52(50(64)70-6)28-38(54)48(61)62/h7-22,29-30,37-38H,23-28H2,1-6H3,(H,59,60)(H,61,62)/b21-17+,22-18+
• InChIKey: MDSFYXFQMQKTGI-KSTNYAOJSA-N
• XLogP: 7.99
• TPSA: 260.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.06
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid?

The IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid (CID 87955843) is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid is COC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(=O)OC)CC4C(=O)O)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)C(C(=O)O)C1.

What is the InChIKey of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid?

The InChIKey is MDSFYXFQMQKTGI-KSTNYAOJSA-N. The full InChI is InChI=1S/C50H52N6O14S/c1-29(2)33-11-7-9-13-35(33)43-31(17-21-41(57)53-25-23-51(49(63)69-5)27-37(53)47(59)60)15-19-39(45(43)55(65)66)71-40-20-16-32(44(46(40)56(67)68)36-14-10-8-12-34(36)30(3)4)18-22-42(58)54-26-24-52(50(64)70-6)28-38(54)48(61)62/h7-22,29-30,37-38H,23-28H2,1-6H3,(H,59,60)(H,61,62)/b21-17+,22-18+.

What are the key properties of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid?

1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 993.06 g/mol, XLogP of 7.99, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-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]-4-methoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 87955843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).