[(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

C35H44N4O8 — CID 163132875

About [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate

[(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163132875) has the molecular formula C35H44N4O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 163132875
• Molecular Formula: C35H44N4O8
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.32
• IUPAC Name: [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CNC(N)C=C1
• InChI: InChI=1S/C35H44N4O8/c1-4-19(2)34(44)46-26-16-24-31(43)30-25(42)15-22(18-41)45-33(30)29(23(6-5-13-40)21-10-12-38-28(37)14-21)32(24)47-35(26,3)11-9-20-7-8-27(36)39-17-20/h4,7-8,10,14-15,17,23,26-27,38-41,43H,5-6,9,11-13,16,18,36-37H2,1-3H3/b19-4-/t23-,26-,27?,35+/m1/s1
• InChIKey: GVCJRCGORFYYNT-XRVVWJGJSA-N
• XLogP: 2.86
• TPSA: 202.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate (CID 163132875) is [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1Cc2c(c([C@H](CCCO)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CNC(N)C=C1.

What is the InChIKey of [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is GVCJRCGORFYYNT-XRVVWJGJSA-N. The full InChI is InChI=1S/C35H44N4O8/c1-4-19(2)34(44)46-26-16-24-31(43)30-25(42)15-22(18-41)45-33(30)29(23(6-5-13-40)21-10-12-38-28(37)14-21)32(24)47-35(26,3)11-9-20-7-8-27(36)39-17-20/h4,7-8,10,14-15,17,23,26-27,38-41,43H,5-6,9,11-13,16,18,36-37H2,1-3H3/b19-4-/t23-,26-,27?,35+/m1/s1.

What are the key properties of [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate?

[(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 648.76 g/mol, XLogP of 2.86, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-10-[(1R)-1-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxybutyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163132875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).