[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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate

C45H70N4O8S2 — CID 163143315

IUPAC[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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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(C(CO)CCO)CCCC4)C(=O)OC3CC1O2
InChIInChI=1S/C45H70N4O8S2/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/h5,8,28-38,40,47-48,50-51H,6-7,9-25,46H2,1-4H3
InChIKeyYCFDDIBDXSHIPG-UHFFFAOYSA-N
MW859.21 g/mol
LogP4.58
Rot. Bonds9

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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (PubChem CID 163143315) has the molecular formula C45H70N4O8S2 and a molecular weight of 859.21 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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
PubChem CID163143315
Molecular FormulaC45H70N4O8S2
Molecular Weight859.21 g/mol
Exact Mass858.46
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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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(C(CO)CCO)CCCC4)C(=O)OC3CC1O2
InChIInChI=1S/C45H70N4O8S2/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/h5,8,28-38,40,47-48,50-51H,6-7,9-25,46H2,1-4H3
InChIKeyYCFDDIBDXSHIPG-UHFFFAOYSA-N
XLogP4.58
TPSA172.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.21
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate (CID 163143315) 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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate?
The InChIKey is YCFDDIBDXSHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N4O8S2/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/h5,8,28-38,40,47-48,50-51H,6-7,9-25,46H2,1-4H3.
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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate has a molecular weight of 859.21 g/mol, XLogP of 4.58, 9 rotatable bonds, 5 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]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163143315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).