1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid

C54H48N2O10S — CID 22498594

About 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 22498594) has the molecular formula C54H48N2O10S and a molecular weight of 917.05 g/mol. Its IUPAC name is 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid
• PubChem CID: 22498594
• Molecular Formula: C54H48N2O10S
• Molecular Weight: 917.05 g/mol
• Exact Mass: 916.30
• IUPAC Name: 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(C(=O)/C=C/c2cc(-c3ccc4c(c3)CCOO4)c(Sc3c(-c4ccc5c(c4)CCOO5)cc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c4ccccc34)c3ccccc23)CC1
• InChI: InChI=1S/C54H48N2O10S/c57-49(55-23-17-33(18-24-55)53(59)60)15-11-37-31-45(35-9-13-47-39(29-35)21-27-63-65-47)51(43-7-3-1-5-41(37)43)67-52-44-8-4-2-6-42(44)38(12-16-50(58)56-25-19-34(20-26-56)54(61)62)32-46(52)36-10-14-48-40(30-36)22-28-64-66-48/h1-16,29-34H,17-28H2,(H,59,60)(H,61,62)/b15-11+,16-12+
• InChIKey: GGZDWCPZLXVQJU-JOBJLJCHSA-N
• XLogP: 9.88
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.05
LogP ≤ 5	9.88
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': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 22498594) is 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2cc(-c3ccc4c(c3)CCOO4)c(Sc3c(-c4ccc5c(c4)CCOO5)cc(/C=C/C(=O)N4CCC(C(=O)O)CC4)c4ccccc34)c3ccccc23)CC1.

What is the InChIKey of 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid?

The InChIKey is GGZDWCPZLXVQJU-JOBJLJCHSA-N. The full InChI is InChI=1S/C54H48N2O10S/c57-49(55-23-17-33(18-24-55)53(59)60)15-11-37-31-45(35-9-13-47-39(29-35)21-27-63-65-47)51(43-7-3-1-5-41(37)43)67-52-44-8-4-2-6-42(44)38(12-16-50(58)56-25-19-34(20-26-56)54(61)62)32-46(52)36-10-14-48-40(30-36)22-28-64-66-48/h1-16,29-34H,17-28H2,(H,59,60)(H,61,62)/b15-11+,16-12+.

What are the key properties of 1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid?

1-[(E)-3-[4-[4-[(E)-3-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 917.05 g/mol, XLogP of 9.88, 10 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-(4-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]sulfanyl-3-(3,4-dihydro-1,2-benzodioxin-6-yl)naphthalen-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22498594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).