[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate

C41H50N4O8S2 — CID 162791904

IUPAC[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(CC(CO)CCO)c(=O)oc3cc1O2
InChIInChI=1S/C41H50N4O8S2/c1-5-23(2)38(49)53-40(3)8-6-25-21-54-55-22-32-30(17-43-4)19-45(32)36(48)13-29-18-44-35(42)14-31(29)37(25)41(40)16-28-12-26-11-27(10-24(20-47)7-9-46)39(50)51-33(26)15-34(28)52-41/h5-6,11-12,14-15,18,24,30,32,37,43,46-47H,7-10,13,16-17,19-22H2,1-4H3,(H2,42,44)/b23-5+/t24?,30-,32+,37-,40+,41+/m0/s1
InChIKeyUQPMSOVIDZIGIH-CTGPHADWSA-N
MW791.00 g/mol
LogP4.34
Rot. Bonds9

About [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate

[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate (PubChem CID 162791904) has the molecular formula C41H50N4O8S2 and a molecular weight of 791.00 g/mol. Its IUPAC name is [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate
PubChem CID162791904
Molecular FormulaC41H50N4O8S2
Molecular Weight791.00 g/mol
Exact Mass790.31
IUPAC Name[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(CC(CO)CCO)c(=O)oc3cc1O2
InChIInChI=1S/C41H50N4O8S2/c1-5-23(2)38(49)53-40(3)8-6-25-21-54-55-22-32-30(17-43-4)19-45(32)36(48)13-29-18-44-35(42)14-31(29)37(25)41(40)16-28-12-26-11-27(10-24(20-47)7-9-46)39(50)51-33(26)15-34(28)52-41/h5-6,11-12,14-15,18,24,30,32,37,43,46-47H,7-10,13,16-17,19-22H2,1-4H3,(H2,42,44)/b23-5+/t24?,30-,32+,37-,40+,41+/m0/s1
InChIKeyUQPMSOVIDZIGIH-CTGPHADWSA-N
XLogP4.34
TPSA177.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-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 [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate (CID 162791904) is [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(CC(CO)CCO)c(=O)oc3cc1O2.
What is the InChIKey of [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate?
The InChIKey is UQPMSOVIDZIGIH-CTGPHADWSA-N. The full InChI is InChI=1S/C41H50N4O8S2/c1-5-23(2)38(49)53-40(3)8-6-25-21-54-55-22-32-30(17-43-4)19-45(32)36(48)13-29-18-44-35(42)14-31(29)37(25)41(40)16-28-12-26-11-27(10-24(20-47)7-9-46)39(50)51-33(26)15-34(28)52-41/h5-6,11-12,14-15,18,24,30,32,37,43,46-47H,7-10,13,16-17,19-22H2,1-4H3,(H2,42,44)/b23-5+/t24?,30-,32+,37-,40+,41+/m0/s1.
What are the key properties of [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate?
[(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate has a molecular weight of 791.00 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12S,13S,21R,22R)-4-amino-6'-[(2S)-4-hydroxy-2-(hydroxymethyl)butyl]-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] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162791904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).