(E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C48H46Cl4N4O8S — CID 22498317

About (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498317) has the molecular formula C48H46Cl4N4O8S and a molecular weight of 980.79 g/mol. Its IUPAC name is (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• PubChem CID: 22498317
• Molecular Formula: C48H46Cl4N4O8S
• Molecular Weight: 980.79 g/mol
• Exact Mass: 978.18
• IUPAC Name: (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• SMILES: O=C(/C=C/c1c(-c2ccc3c(c2)CCOO3)cc(Sc2cc(-c3ccc4c(c3)CCOO4)c(/C=C/C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)c(Cl)c1Cl)NCCCN1CCCC1=O
• InChI: InChI=1S/C48H46Cl4N4O8S/c49-45-33(9-13-41(57)53-17-3-21-55-19-1-5-43(55)59)35(29-7-11-37-31(25-29)15-23-61-63-37)27-39(47(45)51)65-40-28-36(30-8-12-38-32(26-30)16-24-62-64-38)34(46(50)48(40)52)10-14-42(58)54-18-4-22-56-20-2-6-44(56)60/h7-14,25-28H,1-6,15-24H2,(H,53,57)(H,54,58)/b13-9+,14-10+
• InChIKey: BLQJEEKNNPPQAM-UTLPMFLDSA-N
• XLogP: 9.80
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.79
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The IUPAC name of (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498317) is (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The canonical SMILES for (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1c(-c2ccc3c(c2)CCOO3)cc(Sc2cc(-c3ccc4c(c3)CCOO4)c(/C=C/C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)c(Cl)c1Cl)NCCCN1CCCC1=O.

What is the InChIKey of (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The InChIKey is BLQJEEKNNPPQAM-UTLPMFLDSA-N. The full InChI is InChI=1S/C48H46Cl4N4O8S/c49-45-33(9-13-41(57)53-17-3-21-55-19-1-5-43(55)59)35(29-7-11-37-31(25-29)15-23-61-63-37)27-39(47(45)51)65-40-28-36(30-8-12-38-32(26-30)16-24-62-64-38)34(46(50)48(40)52)10-14-42(58)54-18-4-22-56-20-2-6-44(56)60/h7-14,25-28H,1-6,15-24H2,(H,53,57)(H,54,58)/b13-9+,14-10+.

What are the key properties of (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

(E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 980.79 g/mol, XLogP of 9.80, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,3-dichloro-4-[2,3-dichloro-5-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-6-(3,4-dihydro-1,2-benzodioxin-6-yl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).