[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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate

C41H49N3O7S2 — CID 163126877

IUPAC[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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSCC3CCN3C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(C4(CCO)CCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C41H49N3O7S2/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/h4,7,15-16,18-19,29,36,43,45H,5-6,8-14,17,20-23,42H2,1-3H3
InChIKeyDQNCTSKBYQCDBT-UHFFFAOYSA-N
MW759.99 g/mol
LogP5.96
Rot. Bonds5

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(7),3,18-triene-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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (PubChem CID 163126877) has the molecular formula C41H49N3O7S2 and a molecular weight of 759.99 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(7),3,18-triene-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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
PubChem CID163126877
Molecular FormulaC41H49N3O7S2
Molecular Weight759.99 g/mol
Exact Mass759.30
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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSCC3CCN3C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(C4(CCO)CCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C41H49N3O7S2/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/h4,7,15-16,18-19,29,36,43,45H,5-6,8-14,17,20-23,42H2,1-3H3
InChIKeyDQNCTSKBYQCDBT-UHFFFAOYSA-N
XLogP5.96
TPSA144.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)cyclopentyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate with MolForge

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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(7),3,18-triene-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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (CID 163126877) 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(7),3,18-triene-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(7),3,18-triene-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(7),3,18-triene-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)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?
The InChIKey is DQNCTSKBYQCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O7S2/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/h4,7,15-16,18-19,29,36,43,45H,5-6,8-14,17,20-23,42H2,1-3H3.
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(7),3,18-triene-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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate has a molecular weight of 759.99 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 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(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163126877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).