12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

C40H50N6O5S — CID 163246194

IUPAC12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(CCc3ncc(OC(C)C)cn3)CCCC(O2)C1CCCC(C)C
InChIInChI=1S/C40H50N6O5S/c1-25(2)11-7-17-34-35-18-10-15-30(19-20-36-41-23-31(24-42-36)50-26(3)4)46(34)39(47)29-14-9-16-32(21-29)52(48,49)45-40-43-33(22-37(44-40)51-35)38-27(5)12-8-13-28(38)6/h8-9,12-14,16,21-26,30,34-35H,7,10-11,15,17-20H2,1-6H3,(H,43,44,45)
InChIKeyHKPWDTXGIBVLET-UHFFFAOYSA-N
MW726.94 g/mol
LogP7.72
Rot. Bonds10

About 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one

12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (PubChem CID 163246194) has the molecular formula C40H50N6O5S and a molecular weight of 726.94 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
PubChem CID163246194
Molecular FormulaC40H50N6O5S
Molecular Weight726.94 g/mol
Exact Mass726.36
IUPAC Name12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(CCc3ncc(OC(C)C)cn3)CCCC(O2)C1CCCC(C)C
InChIInChI=1S/C40H50N6O5S/c1-25(2)11-7-17-34-35-18-10-15-30(19-20-36-41-23-31(24-42-36)50-26(3)4)46(34)39(47)29-14-9-16-32(21-29)52(48,49)45-40-43-33(22-37(44-40)51-35)38-27(5)12-8-13-28(38)6/h8-9,12-14,16,21-26,30,34-35H,7,10-11,15,17-20H2,1-6H3,(H,43,44,45)
InChIKeyHKPWDTXGIBVLET-UHFFFAOYSA-N
XLogP7.72
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one with MolForge

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Related Compounds

(10R,11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171464742
12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
CID 170667392
18-(2,6-dimethylphenyl)-14,14-dioxo-4-propan-2-yl-6-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaen-8-one
CID 170667358
17-(2,6-dimethylphenyl)-13,13-dioxo-4-propan-2-yl-5-(5-propan-2-yloxypyrimidin-2-yl)-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one;molecular hydrogen
CID 163246232
(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-11-propan-2-yl-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171464226
(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;molecular hydrogen
CID 163244626
(11R)-11-(cyclopropylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-[(2S)-3-methylbutan-2-yl]oxypyrimidin-2-yl]methyl]-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171464865
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
(3R,7R)-19-(2,6-dimethylphenyl)-5-fluoro-15,15-dioxo-2-oxa-15λ6-thia-5,8,16,18,21-pentazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-9-one
CID 170411906
12-(2,6-dimethylphenyl)-18-(3-methylbutyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 170667320
(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465373
(11R)-12-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170405977

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The IUPAC name of 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one (CID 163246194) is 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The canonical SMILES for 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(CCc3ncc(OC(C)C)cn3)CCCC(O2)C1CCCC(C)C.
What is the InChIKey of 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
The InChIKey is HKPWDTXGIBVLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O5S/c1-25(2)11-7-17-34-35-18-10-15-30(19-20-36-41-23-31(24-42-36)50-26(3)4)46(34)39(47)29-14-9-16-32(21-29)52(48,49)45-40-43-33(22-37(44-40)51-35)38-27(5)12-8-13-28(38)6/h8-9,12-14,16,21-26,30,34-35H,7,10-11,15,17-20H2,1-6H3,(H,43,44,45).
What are the key properties of 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one?
12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one has a molecular weight of 726.94 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-21-(4-methylpentyl)-8,8-dioxo-20-[2-(5-propan-2-yloxypyrimidin-2-yl)ethyl]-15-oxa-8λ6-thia-1,9,11,22-tetrazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one is sourced from PubChem (CID 163246194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).