[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate

C34H35N3O6S2 — CID 162791912

IUPAC[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C34H35N3O6S2/c1-4-19(2)32(40)43-33(3)9-7-21-17-44-45-18-24-8-10-37(24)29(38)12-23-16-36-28(35)13-25(23)31(21)34(33)15-22-11-20-5-6-30(39)41-26(20)14-27(22)42-34/h4-7,11,13-14,16,24,31H,8-10,12,15,17-18H2,1-3H3,(H2,35,36)/b19-4+/t24-,31-,33-,34-/m1/s1
InChIKeyAQRCUZINRQQULQ-RUHAPHSQSA-N
MW645.80 g/mol
LogP5.36
Rot. Bonds2

About [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate

[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate (PubChem CID 162791912) has the molecular formula C34H35N3O6S2 and a molecular weight of 645.80 g/mol. Its IUPAC name is [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate
PubChem CID162791912
Molecular FormulaC34H35N3O6S2
Molecular Weight645.80 g/mol
Exact Mass645.20
IUPAC Name[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C34H35N3O6S2/c1-4-19(2)32(40)43-33(3)9-7-21-17-44-45-18-24-8-10-37(24)29(38)12-23-16-36-28(35)13-25(23)31(21)34(33)15-22-11-20-5-6-30(39)41-26(20)14-27(22)42-34/h4-7,11,13-14,16,24,31H,8-10,12,15,17-18H2,1-3H3,(H2,35,36)/b19-4+/t24-,31-,33-,34-/m1/s1
InChIKeyAQRCUZINRQQULQ-RUHAPHSQSA-N
XLogP5.36
TPSA124.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate (CID 162791912) is [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2.
What is the InChIKey of [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate?
The InChIKey is AQRCUZINRQQULQ-RUHAPHSQSA-N. The full InChI is InChI=1S/C34H35N3O6S2/c1-4-19(2)32(40)43-33(3)9-7-21-17-44-45-18-24-8-10-37(24)29(38)12-23-16-36-28(35)13-25(23)31(21)34(33)15-22-11-20-5-6-30(39)41-26(20)14-27(22)42-34/h4-7,11,13-14,16,24,31H,8-10,12,15,17-18H2,1-3H3,(H2,35,36)/b19-4+/t24-,31-,33-,34-/m1/s1.
What are the key properties of [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate?
[(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate has a molecular weight of 645.80 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,21R,22R)-4-amino-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] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162791912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).