4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C43H56N6O11+2 — CID 163144303

IUPAC4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1CC=C3N=CC=C31)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2
InChIInChI=1S/C43H54N6O11/c1-4-31-27-6-11-46-30(27)20-49(31)38-39-26(17-28-33(51)15-24(2)58-40(28)38)18-36(42(59-39,10-13-44-3)9-5-25-16-37(54)47-19-25)60-57-22-35(53)43(56,41(55)34(52)21-50)23-48-14-8-29-32(48)7-12-45-29/h6-8,11-12,15,17,20,25,31,34-36,41,44,50,52-53,55-56H,4-5,9-10,13-14,16,18-19,21-23H2,1-3H3,(H,47,54)/p+2
InChIKeyKYGZJBRGBUEJQD-UHFFFAOYSA-P
MW832.95 g/mol
LogP-1.66
Rot. Bonds18

About 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163144303) has the molecular formula C43H56N6O11+2 and a molecular weight of 832.95 g/mol. Its IUPAC name is 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
PubChem CID163144303
Molecular FormulaC43H56N6O11+2
Molecular Weight832.95 g/mol
Exact Mass832.40
IUPAC Name4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1CC=C3N=CC=C31)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2
InChIInChI=1S/C43H54N6O11/c1-4-31-27-6-11-46-30(27)20-49(31)38-39-26(17-28-33(51)15-24(2)58-40(28)38)18-36(42(59-39,10-13-44-3)9-5-25-16-37(54)47-19-25)60-57-22-35(53)43(56,41(55)34(52)21-50)23-48-14-8-29-32(48)7-12-45-29/h6-8,11-12,15,17,20,25,31,34-36,41,44,50,52-53,55-56H,4-5,9-10,13-14,16,18-19,21-23H2,1-3H3,(H,47,54)/p+2
InChIKeyKYGZJBRGBUEJQD-UHFFFAOYSA-P
XLogP-1.66
TPSA233.78 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 5-1.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-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-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163144303) is 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)C(O)(C[NH+]1CC=C3N=CC=C31)C(O)C(O)CO)C(CCNC)(CCC1CNC(=O)C1)O2.
What is the InChIKey of 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is KYGZJBRGBUEJQD-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H54N6O11/c1-4-31-27-6-11-46-30(27)20-49(31)38-39-26(17-28-33(51)15-24(2)58-40(28)38)18-36(42(59-39,10-13-44-3)9-5-25-16-37(54)47-19-25)60-57-22-35(53)43(56,41(55)34(52)21-50)23-48-14-8-29-32(48)7-12-45-29/h6-8,11-12,15,17,20,25,31,34-36,41,44,50,52-53,55-56H,4-5,9-10,13-14,16,18-19,21-23H2,1-3H3,(H,47,54)/p+2.
What are the key properties of 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 832.95 g/mol, XLogP of -1.66, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[3-(1,2-dihydropyrrolo[3,2-b]pyrrol-1-ium-1-ylmethyl)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163144303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).