[4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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

C41H47N3O7S2 — CID 162793511

About [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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 162793511) has the molecular formula C41H47N3O7S2 and a molecular weight of 757.98 g/mol. Its IUPAC name is [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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: 162793511
• Molecular Formula: C41H47N3O7S2
• Molecular Weight: 757.98 g/mol
• Exact Mass: 757.29
• IUPAC Name: [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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=C2CSSCC3CCN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(C4(CCO)CCCC4)c(=O)oc3cc1O2
• InChI: InChI=1S/C41H47N3O7S2/c1-4-24(2)37(47)51-39(3)11-7-25-22-52-53-23-29-8-13-44(29)35(46)17-28-21-43-34(42)18-30(28)36(25)41(39)20-27-15-26-16-31(40(12-14-45)9-5-6-10-40)38(48)49-32(26)19-33(27)50-41/h4,7,15-16,18-19,21,29,36,45H,5-6,8-14,17,20,22-23H2,1-3H3,(H2,42,43)
• InChIKey: NAUAOGFHRBTSGZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 145.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.98
LogP ≤ 5	6.56
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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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 162793511) is [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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=C2CSSCC3CCN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(C4(CCO)CCCC4)c(=O)oc3cc1O2.

What is the InChIKey of [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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 NAUAOGFHRBTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O7S2/c1-4-24(2)37(47)51-39(3)11-7-25-22-52-53-23-29-8-13-44(29)35(46)17-28-21-43-34(42)18-30(28)36(25)41(39)20-27-15-26-16-31(40(12-14-45)9-5-6-10-40)38(48)49-32(26)19-33(27)50-41/h4,7,15-16,18-19,21,29,36,45H,5-6,8-14,17,20,22-23H2,1-3H3,(H2,42,43).

What are the key properties of [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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 757.98 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-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 162793511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).