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

C48H48N6O12S — CID 22498279

IUPAC(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3CCCC3=O)c(-c3ccc4c(c3)CCOO4)c2[N+](=O)[O-])c([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2)NCCCN1CCCC1=O
InChIInChI=1S/C48H48N6O12S/c55-41(49-21-3-25-51-23-1-5-43(51)57)17-11-31-9-15-39(47(53(59)60)45(31)35-7-13-37-33(29-35)19-27-63-65-37)67-40-16-10-32(12-18-42(56)50-22-4-26-52-24-2-6-44(52)58)46(48(40)54(61)62)36-8-14-38-34(30-36)20-28-64-66-38/h7-18,29-30H,1-6,19-28H2,(H,49,55)(H,50,56)/b17-11+,18-12+
InChIKeyHCZSSQHIAAGLJC-JYFOCSDGSA-N
MW933.01 g/mol
LogP7.01
Rot. Bonds18

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

(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 22498279) has the molecular formula C48H48N6O12S and a molecular weight of 933.01 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID22498279
Molecular FormulaC48H48N6O12S
Molecular Weight933.01 g/mol
Exact Mass932.31
IUPAC Name(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3CCCC3=O)c(-c3ccc4c(c3)CCOO4)c2[N+](=O)[O-])c([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2)NCCCN1CCCC1=O
InChIInChI=1S/C48H48N6O12S/c55-41(49-21-3-25-51-23-1-5-43(51)57)17-11-31-9-15-39(47(53(59)60)45(31)35-7-13-37-33(29-35)19-27-63-65-37)67-40-16-10-32(12-18-42(56)50-22-4-26-52-24-2-6-44(52)58)46(48(40)54(61)62)36-8-14-38-34(30-36)20-28-64-66-38/h7-18,29-30H,1-6,19-28H2,(H,49,55)(H,50,56)/b17-11+,18-12+
InChIKeyHCZSSQHIAAGLJC-JYFOCSDGSA-N
XLogP7.01
TPSA222.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.01
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 22498279) is (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccc(/C=C/C(=O)NCCCN3CCCC3=O)c(-c3ccc4c(c3)CCOO4)c2[N+](=O)[O-])c([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is HCZSSQHIAAGLJC-JYFOCSDGSA-N. The full InChI is InChI=1S/C48H48N6O12S/c55-41(49-21-3-25-51-23-1-5-43(51)57)17-11-31-9-15-39(47(53(59)60)45(31)35-7-13-37-33(29-35)19-27-63-65-37)67-40-16-10-32(12-18-42(56)50-22-4-26-52-24-2-6-44(52)58)46(48(40)54(61)62)36-8-14-38-34(30-36)20-28-64-66-38/h7-18,29-30H,1-6,19-28H2,(H,49,55)(H,50,56)/b17-11+,18-12+.
What are the key properties of (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 933.01 g/mol, XLogP of 7.01, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-4-[3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-nitro-4-[(E)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]phenyl]sulfanyl-3-nitrophenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 22498279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).