[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate

C40H44N7O7+ — CID 163152910

About [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (PubChem CID 163152910) has the molecular formula C40H44N7O7+ and a molecular weight of 734.83 g/mol. Its IUPAC name is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• PubChem CID: 163152910
• Molecular Formula: C40H44N7O7+
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.33
• IUPAC Name: [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate
• SMILES: CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]3C=C4N=CC=C4C3)c2)c1
• InChI: InChI=1S/C40H43N7O7/c1-21-11-29(48)36-31(51-21)17-30-26(37(36)49)16-33(39(2,3)53-30)52-38(50)40(8-10-43-4)32(54-40)6-5-22-12-27(46-34(41)13-22)24-14-25(45-35(42)15-24)19-47-18-23-7-9-44-28(23)20-47/h7,9,11-15,17,20,32-33,43,49H,5-6,8,10,16,18-19H2,1-4H3,(H2,41,46)(H2,42,45)/p+1/t32-,33-,40-/m1/s1
• InChIKey: OAONOCVYMSSUDP-UBNGCCFSSA-O
• XLogP: 2.68
• TPSA: 205.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The IUPAC name of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate (CID 163152910) is [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate.

What is the SMILES notation for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The canonical SMILES for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is CNCC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(=O)c4c3O)OC2(C)C)O[C@@H]1CCc1cc(N)nc(-c2cc(N)nc(C[NH+]3C=C4N=CC=C4C3)c2)c1.

What is the InChIKey of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

The InChIKey is OAONOCVYMSSUDP-UBNGCCFSSA-O. The full InChI is InChI=1S/C40H43N7O7/c1-21-11-29(48)36-31(51-21)17-30-26(37(36)49)16-33(39(2,3)53-30)52-38(50)40(8-10-43-4)32(54-40)6-5-22-12-27(46-34(41)13-22)24-14-25(45-35(42)15-24)19-47-18-23-7-9-44-28(23)20-47/h7,9,11-15,17,20,32-33,43,49H,5-6,8,10,16,18-19H2,1-4H3,(H2,41,46)(H2,42,45)/p+1/t32-,33-,40-/m1/s1.

What are the key properties of [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate?

[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate has a molecular weight of 734.83 g/mol, XLogP of 2.68, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-3-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-[2-(methylamino)ethyl]oxirane-2-carboxylate is sourced from PubChem (CID 163152910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).