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

C41H45N5O8 — CID 162794774

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

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (PubChem CID 162794774) has the molecular formula C41H45N5O8 and a molecular weight of 735.84 g/mol. Its IUPAC name is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• PubChem CID: 162794774
• Molecular Formula: C41H45N5O8
• Molecular Weight: 735.84 g/mol
• Exact Mass: 735.33
• IUPAC Name: [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate
• SMILES: C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1
• InChI: InChI=1S/C41H45N5O8/c1-4-25(21-44-5-2)40(51)53-32-19-30-37(50)36-31(49)18-28(22-47)52-39(36)35(38(30)54-41(32,3)13-11-23-9-10-33(42)46-20-23)29(26-12-14-45-34(43)17-26)16-24-7-6-8-27(48)15-24/h4,6-10,12,14-15,17-18,20,29,32,44,47-48,50H,5,11,13,16,19,21-22H2,1-3H3,(H2,42,46)(H2,43,45)/b25-4-/t29-,32-,41+/m1/s1
• InChIKey: IXUMQMMJUYUBHC-BPMIRIHYSA-N
• XLogP: 4.82
• TPSA: 216.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.84
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate?

The IUPAC name of [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate (CID 162794774) is [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate.

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

The canonical SMILES for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is C/C=C(/CNCC)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)c3ccnc(N)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCc1ccc(N)nc1.

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

The InChIKey is IXUMQMMJUYUBHC-BPMIRIHYSA-N. The full InChI is InChI=1S/C41H45N5O8/c1-4-25(21-44-5-2)40(51)53-32-19-30-37(50)36-31(49)18-28(22-47)52-39(36)35(38(30)54-41(32,3)13-11-23-9-10-33(42)46-20-23)29(26-12-14-45-34(43)17-26)16-24-7-6-8-27(48)15-24/h4,6-10,12,14-15,17-18,20,29,32,44,47-48,50H,5,11,13,16,19,21-22H2,1-3H3,(H2,42,46)(H2,43,45)/b25-4-/t29-,32-,41+/m1/s1.

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

[(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate has a molecular weight of 735.84 g/mol, XLogP of 4.82, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[2-(6-amino-3-pyridinyl)ethyl]-10-[(1R)-1-(2-amino-4-pyridinyl)-2-(3-hydroxyphenyl)ethyl]-5-hydroxy-8-(hydroxymethyl)-2-methyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-(ethylaminomethyl)but-2-enoate is sourced from PubChem (CID 162794774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).