ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate

C50H50N4O14S — CID 91583139

About ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 91583139) has the molecular formula C50H50N4O14S and a molecular weight of 963.03 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
• PubChem CID: 91583139
• Molecular Formula: C50H50N4O14S
• Molecular Weight: 963.03 g/mol
• Exact Mass: 962.30
• IUPAC Name: ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc3c(c2)CCOO3)C1
• InChI: InChI=1S/C50H50N4O14S/c1-3-63-49(57)37-7-5-23-51(29-37)43(55)19-13-31-11-17-41(47(53(59)60)45(31)35-9-15-39-33(27-35)21-25-65-67-39)69-42-18-12-32(14-20-44(56)52-24-6-8-38(30-52)50(58)64-4-2)46(48(42)54(61)62)36-10-16-40-34(28-36)22-26-66-68-40/h9-20,27-28,37-38H,3-8,21-26,29-30H2,1-2H3
• InChIKey: WUWLYRAAKLAUFX-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 216.42 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.03
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 91583139) is ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C=Cc2ccc(Sc3ccc(C=CC(=O)N4CCCC(C(=O)OCC)C4)c(-c4ccc5c(c4)CCOO5)c3[N+](=O)[O-])c([N+](=O)[O-])c2-c2ccc3c(c2)CCOO3)C1.

What is the InChIKey of ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

The InChIKey is WUWLYRAAKLAUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N4O14S/c1-3-63-49(57)37-7-5-23-51(29-37)43(55)19-13-31-11-17-41(47(53(59)60)45(31)35-9-15-39-33(27-35)21-25-65-67-39)69-42-18-12-32(14-20-44(56)52-24-6-8-38(30-52)50(58)64-4-2)46(48(42)54(61)62)36-10-16-40-34(28-36)22-26-66-68-40/h9-20,27-28,37-38H,3-8,21-26,29-30H2,1-2H3.

What are the key properties of ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate?

ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 963.03 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 91583139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).