[4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate

C36H40N4O6S2 — CID 162793513

About [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate

[4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (PubChem CID 162793513) has the molecular formula C36H40N4O6S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
• PubChem CID: 162793513
• Molecular Formula: C36H40N4O6S2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.24
• IUPAC Name: [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1(C)CC=C2CSSCC3C(CNC)CN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3ccc(=O)oc3cc1O2
• InChI: InChI=1S/C36H40N4O6S2/c1-5-20(2)34(43)46-35(3)9-8-22-18-47-48-19-27-25(15-38-4)17-40(27)31(41)11-24-16-39-30(37)12-26(24)33(22)36(35)14-23-10-21-6-7-32(42)44-28(21)13-29(23)45-36/h5-8,10,12-13,16,25,27,33,38H,9,11,14-15,17-19H2,1-4H3,(H2,37,39)
• InChIKey: LOVLGSSBPWPWCI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?

The IUPAC name of [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (CID 162793513) is [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?

The canonical SMILES for [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSCC3C(CNC)CN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3ccc(=O)oc3cc1O2.

What is the InChIKey of [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?

The InChIKey is LOVLGSSBPWPWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6S2/c1-5-20(2)34(43)46-35(3)9-8-22-18-47-48-19-27-25(15-38-4)17-40(27)31(41)11-24-16-39-30(37)12-26(24)33(22)36(35)14-23-10-21-6-7-32(42)44-28(21)13-29(23)45-36/h5-8,10,12-13,16,25,27,33,38H,9,11,14-15,17-19H2,1-4H3,(H2,37,39).

What are the key properties of [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?

[4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate has a molecular weight of 688.87 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162793513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).