methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate

C52H56N6O12S — CID 91550168

About methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate

methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate (PubChem CID 91550168) has the molecular formula C52H56N6O12S and a molecular weight of 989.12 g/mol. Its IUPAC name is methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate
• PubChem CID: 91550168
• Molecular Formula: C52H56N6O12S
• Molecular Weight: 989.12 g/mol
• Exact Mass: 988.37
• IUPAC Name: methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate
• SMILES: COC(=O)C1CN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(C)=O)C(C(=O)OC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)CCN1C(C)=O
• InChI: InChI=1S/C52H56N6O12S/c1-31(2)37-13-9-11-15-39(37)47-35(19-23-45(61)53-25-27-55(33(5)59)41(29-53)51(63)69-7)17-21-43(49(47)57(65)66)71-44-22-18-36(48(50(44)58(67)68)40-16-12-10-14-38(40)32(3)4)20-24-46(62)54-26-28-56(34(6)60)42(30-54)52(64)70-8/h9-24,31-32,41-42H,25-30H2,1-8H3
• InChIKey: MCQCEOLFEQQVGG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 220.12 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.12
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate?

The IUPAC name of methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate (CID 91550168) is methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate.

What is the SMILES notation for methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate?

The canonical SMILES for methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate is COC(=O)C1CN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCN(C(C)=O)C(C(=O)OC)C4)c(-c4ccccc4C(C)C)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccccc2C(C)C)CCN1C(C)=O.

What is the InChIKey of methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate?

The InChIKey is MCQCEOLFEQQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N6O12S/c1-31(2)37-13-9-11-15-39(37)47-35(19-23-45(61)53-25-27-55(33(5)59)41(29-53)51(63)69-7)17-21-43(49(47)57(65)66)71-44-22-18-36(48(50(44)58(67)68)40-16-12-10-14-38(40)32(3)4)20-24-46(62)54-26-28-56(34(6)60)42(30-54)52(64)70-8/h9-24,31-32,41-42H,25-30H2,1-8H3.

What are the key properties of methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate?

methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate has a molecular weight of 989.12 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-acetyl-4-[3-[4-[4-[3-(4-acetyl-3-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]piperazine-2-carboxylate is sourced from PubChem (CID 91550168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).