1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid

C52H54Cl4N4O8S — CID 87973604

About 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid

1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 87973604) has the molecular formula C52H54Cl4N4O8S and a molecular weight of 1036.90 g/mol. Its IUPAC name is 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 87973604
• Molecular Formula: C52H54Cl4N4O8S
• Molecular Weight: 1036.90 g/mol
• Exact Mass: 1034.24
• IUPAC Name: 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC(C(=O)O)CC6)c5)c(/C=C/C(=O)N5CCC(O)CC5)c(Cl)c4Cl)c(Cl)c(Cl)c3/C=C/C(=O)N3CCC(O)CC3)c2)CC1
• InChI: InChI=1S/C52H54Cl4N4O8S/c53-47-39(7-9-45(63)59-23-15-37(61)16-24-59)41(33-3-1-5-35(27-33)57-19-11-31(12-20-57)51(65)66)29-43(49(47)55)69-44-30-42(34-4-2-6-36(28-34)58-21-13-32(14-22-58)52(67)68)40(48(54)50(44)56)8-10-46(64)60-25-17-38(62)18-26-60/h1-10,27-32,37-38,61-62H,11-26H2,(H,65,66)(H,67,68)/b9-7+,10-8+
• InChIKey: OGROILOGPVSJCR-FIFLTTCUSA-N
• XLogP: 10.38
• TPSA: 162.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.90
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid (CID 87973604) is 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cccc(-c3cc(Sc4cc(-c5cccc(N6CCC(C(=O)O)CC6)c5)c(/C=C/C(=O)N5CCC(O)CC5)c(Cl)c4Cl)c(Cl)c(Cl)c3/C=C/C(=O)N3CCC(O)CC3)c2)CC1.

What is the InChIKey of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is OGROILOGPVSJCR-FIFLTTCUSA-N. The full InChI is InChI=1S/C52H54Cl4N4O8S/c53-47-39(7-9-45(63)59-23-15-37(61)16-24-59)41(33-3-1-5-35(27-33)57-19-11-31(12-20-57)51(65)66)29-43(49(47)55)69-44-30-42(34-4-2-6-36(28-34)58-21-13-32(14-22-58)52(67)68)40(48(54)50(44)56)8-10-46(64)60-25-17-38(62)18-26-60/h1-10,27-32,37-38,61-62H,11-26H2,(H,65,66)(H,67,68)/b9-7+,10-8+.

What are the key properties of 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid?

1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 1036.90 g/mol, XLogP of 10.38, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[5-[3-(4-carboxypiperidin-1-yl)phenyl]-2,3-dichloro-4-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanyl-3,4-dichloro-2-[(E)-3-(4-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87973604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).