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

C29H33N5O6S — CID 163243076

IUPACtert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C29H33N5O6S/c1-16-9-7-10-17(2)23(16)24-18(3)26-32-27(31-24)33-41(37,38)20-12-8-11-19(13-20)25(35)30-21-14-34(15-22(21)39-26)28(36)40-29(4,5)6/h7-13,21-22H,14-15H2,1-6H3,(H,30,35)(H,31,32,33)/t21-,22-/m1/s1
InChIKeyGTMUHZOHVAMMLX-FGZHOGPDSA-N
MW579.68 g/mol
LogP3.98
Rot. Bonds1

About 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

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 (PubChem CID 163243076) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163243076
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Nametert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C29H33N5O6S/c1-16-9-7-10-17(2)23(16)24-18(3)26-32-27(31-24)33-41(37,38)20-12-8-11-19(13-20)25(35)30-21-14-34(15-22(21)39-26)28(36)40-29(4,5)6/h7-13,21-22H,14-15H2,1-6H3,(H,30,35)(H,31,32,33)/t21-,22-/m1/s1
InChIKeyGTMUHZOHVAMMLX-FGZHOGPDSA-N
XLogP3.98
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
tert-butyl N-[2-[6-(2,6-dimethylphenyl)-7-methyl-2,2,14-trioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-13-yl]spiro[3.3]heptan-6-yl]carbamate
CID 170417232
tert-butyl 12-(2,6-dimethylphenyl)-2,8,8-trioxo-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaene-18-carboxylate
CID 170667455
(10R)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-7-(1-propan-2-ylpyrazol-4-yl)-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 170417396
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-12-(6-methylspiro[3.3]heptan-2-yl)-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 170419861
tert-butyl 2-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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]methyl]morpholine-4-carboxylate
CID 171465323
tert-butyl (4S)-4-[[6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 170403226
propan-2-yl N-[2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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]spiro[3.3]heptan-6-yl]carbamate
CID 163243290
tert-butyl 18-(2,6-dimethylphenyl)-7,14,14-trioxo-2-oxa-14λ6-thia-5,8,15,17,20-pentazatetracyclo[14.3.1.13,6.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-5-carboxylate
CID 170541289
tert-butyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
CID 163245404
tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 170407878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1nc2nc(c1C)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 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?
The InChIKey is GTMUHZOHVAMMLX-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-16-9-7-10-17(2)23(16)24-18(3)26-32-27(31-24)33-41(37,38)20-12-8-11-19(13-20)25(35)30-21-14-34(15-22(21)39-26)28(36)40-29(4,5)6/h7-13,21-22H,14-15H2,1-6H3,(H,30,35)(H,31,32,33)/t21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 579.68 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163243076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).