[4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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

C45H56N4O8S2 — CID 163033202

About [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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 163033202) has the molecular formula C45H56N4O8S2 and a molecular weight of 845.10 g/mol. Its IUPAC name is [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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: 163033202
• Molecular Formula: C45H56N4O8S2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.35
• IUPAC Name: [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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)cc3C2C12Cc1cc3cc(C4(C(CO)CCO)CCCC4)c(=O)oc3cc1O2
• InChI: InChI=1S/C45H56N4O8S2/c1-5-26(2)41(53)57-43(3)12-8-27-24-58-59-25-35-31(20-47-4)22-49(35)39(52)16-30-21-48-38(46)17-33(30)40(27)45(43)19-29-14-28-15-34(42(54)55-36(28)18-37(29)56-45)44(10-6-7-11-44)32(23-51)9-13-50/h5,8,14-15,17-18,21,31-32,35,40,47,50-51H,6-7,9-13,16,19-20,22-25H2,1-4H3,(H2,46,48)
• InChIKey: PBKUIWMXHPVSQG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 177.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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 163033202) is [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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)cc3C2C12Cc1cc3cc(C4(C(CO)CCO)CCCC4)c(=O)oc3cc1O2.

What is the InChIKey of [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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 PBKUIWMXHPVSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O8S2/c1-5-26(2)41(53)57-43(3)12-8-27-24-58-59-25-35-31(20-47-4)22-49(35)39(52)16-30-21-48-38(46)17-33(30)40(27)45(43)19-29-14-28-15-34(42(54)55-36(28)18-37(29)56-45)44(10-6-7-11-44)32(23-51)9-13-50/h5,8,14-15,17-18,21,31-32,35,40,47,50-51H,6-7,9-13,16,19-20,22-25H2,1-4H3,(H2,46,48).

What are the key properties of [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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 845.10 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-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 163033202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).