[4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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

C44H54N4O7S2 — CID 162883718

IUPAC[4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSCC3C(CNC)CN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C44H54N4O7S2/c1-5-26(2)40(51)55-42(3)12-9-27-24-56-57-25-34-31(21-46-4)23-48(34)38(50)17-30-22-47-37(45)18-32(30)39(27)44(42)20-29-15-28-16-33(41(52)53-35(28)19-36(29)54-44)43(13-14-49)10-7-6-8-11-43/h5,9,15-16,18-19,22,31,34,39,46,49H,6-8,10-14,17,20-21,23-25H2,1-4H3,(H2,45,47)
InChIKeyLVZOVWPTMQMEMN-UHFFFAOYSA-N
MW815.07 g/mol
LogP6.39
Rot. Bonds7

About [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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 162883718) has the molecular formula C44H54N4O7S2 and a molecular weight of 815.07 g/mol. Its IUPAC name is [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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 CID162883718
Molecular FormulaC44H54N4O7S2
Molecular Weight815.07 g/mol
Exact Mass814.34
IUPAC Name[4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSCC3C(CNC)CN3C(=O)Cc3cnc(N)cc3C2C12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C44H54N4O7S2/c1-5-26(2)40(51)55-42(3)12-9-27-24-56-57-25-34-31(21-46-4)23-48(34)38(50)17-30-22-47-37(45)18-32(30)39(27)44(42)20-29-15-28-16-33(41(52)53-35(28)19-36(29)54-44)43(13-14-49)10-7-6-8-11-43/h5,9,15-16,18-19,22,31,34,39,46,49H,6-8,10-14,17,20-21,23-25H2,1-4H3,(H2,45,47)
InChIKeyLVZOVWPTMQMEMN-UHFFFAOYSA-N
XLogP6.39
TPSA157.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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 162883718) is [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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(CCO)CCCCC4)c(=O)oc3cc1O2.
What is the InChIKey of [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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 LVZOVWPTMQMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O7S2/c1-5-26(2)40(51)55-42(3)12-9-27-24-56-57-25-34-31(21-46-4)23-48(34)38(50)17-30-22-47-37(45)18-32(30)39(27)44(42)20-29-15-28-16-33(41(52)53-35(28)19-36(29)54-44)43(13-14-49)10-7-6-8-11-43/h5,9,15-16,18-19,22,31,34,39,46,49H,6-8,10-14,17,20-21,23-25H2,1-4H3,(H2,45,47).
What are the key properties of [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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-(2-hydroxyethyl)cyclohexyl]-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 815.07 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-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 162883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).