4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C43H54N4O12 — CID 163130616

IUPAC4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2
InChIInChI=1S/C43H54N4O12/c1-4-32-29-10-13-45-31(29)21-47(32)37-39-27(17-30-33(50)15-24(2)57-40(30)37)18-35(43(58-39,12-14-44-3)11-9-26-16-36(52)46-20-26)59-56-23-42(55,41(54)38(53)34(51)22-48)19-25-5-7-28(49)8-6-25/h5-8,10,13,15,17,21,26,32,34-35,38,41,44,48-49,51,53-55H,4,9,11-12,14,16,18-20,22-23H2,1-3H3,(H,46,52)
InChIKeyFZLQFDCHVZYQDM-UHFFFAOYSA-N
MW818.92 g/mol
LogP1.82
Rot. Bonds18

About 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163130616) has the molecular formula C43H54N4O12 and a molecular weight of 818.92 g/mol. Its IUPAC name is 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
PubChem CID163130616
Molecular FormulaC43H54N4O12
Molecular Weight818.92 g/mol
Exact Mass818.37
IUPAC Name4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2
InChIInChI=1S/C43H54N4O12/c1-4-32-29-10-13-45-31(29)21-47(32)37-39-27(17-30-33(50)15-24(2)57-40(30)37)18-35(43(58-39,12-14-44-3)11-9-26-16-36(52)46-20-26)59-56-23-42(55,41(54)38(53)34(51)22-48)19-25-5-7-28(49)8-6-25/h5-8,10,13,15,17,21,26,32,34-35,38,41,44,48-49,51,53-55H,4,9,11-12,14,16,18-20,22-23H2,1-3H3,(H,46,52)
InChIKeyFZLQFDCHVZYQDM-UHFFFAOYSA-N
XLogP1.82
TPSA236.01 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163130616) is 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is CCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2.
What is the InChIKey of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is FZLQFDCHVZYQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O12/c1-4-32-29-10-13-45-31(29)21-47(32)37-39-27(17-30-33(50)15-24(2)57-40(30)37)18-35(43(58-39,12-14-44-3)11-9-26-16-36(52)46-20-26)59-56-23-42(55,41(54)38(53)34(51)22-48)19-25-5-7-28(49)8-6-25/h5-8,10,13,15,17,21,26,32,34-35,38,41,44,48-49,51,53-55H,4,9,11-12,14,16,18-20,22-23H2,1-3H3,(H,46,52).
What are the key properties of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 818.92 g/mol, XLogP of 1.82, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163130616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).