(4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C34H44N4O11 — CID 163120594

About (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

(4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163120594) has the molecular formula C34H44N4O11 and a molecular weight of 684.74 g/mol. Its IUPAC name is (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 163120594
• Molecular Formula: C34H44N4O11
• Molecular Weight: 684.74 g/mol
• Exact Mass: 684.30
• IUPAC Name: (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• SMILES: CNCC[C@]1(CC[C@H]2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2N2C=C3C=CN=C3C2)C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C34H44N4O11/c1-18-9-24(40)22-11-21-12-27(49-46-17-26(42)31(45)30(44)25(41)16-39)34(6-8-35-2,5-3-19-10-28(43)37-13-19)48-32(21)29(33(22)47-18)38-14-20-4-7-36-23(20)15-38/h4,7,9,11,14,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-13,15-17H2,1-2H3,(H,37,43)/t19-,25-,26+,27-,30-,31-,34+/m1/s1
• InChIKey: BJLSYSZYEIQBQD-HTYLSKQYSA-N
• XLogP: -0.27
• TPSA: 215.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.74
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163120594) is (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is CNCC[C@]1(CC[C@H]2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2N2C=C3C=CN=C3C2)C[C@H]1OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The InChIKey is BJLSYSZYEIQBQD-HTYLSKQYSA-N. The full InChI is InChI=1S/C34H44N4O11/c1-18-9-24(40)22-11-21-12-27(49-46-17-26(42)31(45)30(44)25(41)16-39)34(6-8-35-2,5-3-19-10-28(43)37-13-19)48-32(21)29(33(22)47-18)38-14-20-4-7-36-23(20)15-38/h4,7,9,11,14,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-13,15-17H2,1-2H3,(H,37,43)/t19-,25-,26+,27-,30-,31-,34+/m1/s1.

What are the key properties of (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

(4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 684.74 g/mol, XLogP of -0.27, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[(2S,3R)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163120594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).