13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one

C33H34N4O5S — CID 170417246

IUPAC13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
SMILESCC(C)Oc1cccc(-c2nc3nc(c2C(C)(C)C)OC2CN(Cc4ccccc42)C(=O)c2cccc(c2)S(=O)(=O)N3)c1
InChIInChI=1S/C33H34N4O5S/c1-20(2)41-24-13-8-11-21(16-24)29-28(33(3,4)5)30-35-32(34-29)36-43(39,40)25-14-9-12-22(17-25)31(38)37-18-23-10-6-7-15-26(23)27(19-37)42-30/h6-17,20,27H,18-19H2,1-5H3,(H,34,35,36)
InChIKeyZKHDDZVQBVUWHS-UHFFFAOYSA-N
MW598.73 g/mol
LogP6.12
Rot. Bonds3

About 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one

13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one (PubChem CID 170417246) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one.

Molecular Properties

Compound Name13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
PubChem CID170417246
Molecular FormulaC33H34N4O5S
Molecular Weight598.73 g/mol
Exact Mass598.22
IUPAC Name13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
SMILESCC(C)Oc1cccc(-c2nc3nc(c2C(C)(C)C)OC2CN(Cc4ccccc42)C(=O)c2cccc(c2)S(=O)(=O)N3)c1
InChIInChI=1S/C33H34N4O5S/c1-20(2)41-24-13-8-11-21(16-24)29-28(33(3,4)5)30-35-32(34-29)36-43(39,40)25-14-9-12-22(17-25)31(38)37-18-23-10-6-7-15-26(23)27(19-37)42-30/h6-17,20,27H,18-19H2,1-5H3,(H,34,35,36)
InChIKeyZKHDDZVQBVUWHS-UHFFFAOYSA-N
XLogP6.12
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one with MolForge

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Related Compounds

12-(2-methyl-3-pyridinyl)-8,8-dioxo-13-(trifluoromethyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one
CID 163242974
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
CID 163245777
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one
CID 170667448
6-methyl-13-(2-methylphenyl)-17,17-dioxo-12-(trifluoromethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163243272
tert-butyl N-[4-[(10R)-6-(2,6-dimethylphenyl)-7,10-dimethyl-2,2,13-trioxo-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-12-yl]cyclohexyl]carbamate
CID 170421026
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
tert-butyl (3R,7R)-19-(2,6-dimethylphenyl)-20-methyl-9,15,15-trioxo-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-hexaene-5-carboxylate
CID 163243076
(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione
CID 167844134
10-(3-tert-butylphenyl)-6-(2,6-dimethylphenyl)-12-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;ethane;molecular hydrogen
CID 163244949
(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

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The IUPAC name of 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one (CID 170417246) is 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one.
What is the SMILES notation for 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The canonical SMILES for 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one is CC(C)Oc1cccc(-c2nc3nc(c2C(C)(C)C)OC2CN(Cc4ccccc42)C(=O)c2cccc(c2)S(=O)(=O)N3)c1.
What is the InChIKey of 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
The InChIKey is ZKHDDZVQBVUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-20(2)41-24-13-8-11-21(16-24)29-28(33(3,4)5)30-35-32(34-29)36-43(39,40)25-14-9-12-22(17-25)31(38)37-18-23-10-6-7-15-26(23)27(19-37)42-30/h6-17,20,27H,18-19H2,1-5H3,(H,34,35,36).
What are the key properties of 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one?
13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one has a molecular weight of 598.73 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-8,8-dioxo-12-(3-propan-2-yloxyphenyl)-15-oxa-8λ6-thia-1,9,11,25-tetrazapentacyclo[14.7.1.13,7.110,14.017,22]hexacosa-3(26),4,6,10,12,14(25),17,19,21-nonaen-2-one is sourced from PubChem (CID 170417246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).