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

C34H43N5O6S — CID 170421026

IUPACtert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)O[C@H](C)CN(C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C34H43N5O6S/c1-20-10-8-11-21(2)28(20)29-23(4)30-37-32(36-29)38-46(42,43)27-13-9-12-24(18-27)31(40)39(19-22(3)44-30)26-16-14-25(15-17-26)35-33(41)45-34(5,6)7/h8-13,18,22,25-26H,14-17,19H2,1-7H3,(H,35,41)(H,36,37,38)/t22-,25?,26?/m1/s1
InChIKeyOCHKTUOHNBABFM-IKJWCUOUSA-N
MW649.81 g/mol
LogP5.93
Rot. Bonds3

About 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

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 (PubChem CID 170421026) has the molecular formula C34H43N5O6S and a molecular weight of 649.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170421026
Molecular FormulaC34H43N5O6S
Molecular Weight649.81 g/mol
Exact Mass649.29
IUPAC Nametert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)O[C@H](C)CN(C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C34H43N5O6S/c1-20-10-8-11-21(2)28(20)29-23(4)30-37-32(36-29)38-46(42,43)27-13-9-12-24(18-27)31(40)39(19-22(3)44-30)26-16-14-25(15-17-26)35-33(41)45-34(5,6)7/h8-13,18,22,25-26H,14-17,19H2,1-7H3,(H,35,41)(H,36,37,38)/t22-,25?,26?/m1/s1
InChIKeyOCHKTUOHNBABFM-IKJWCUOUSA-N
XLogP5.93
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[4-[(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]cyclohexyl]carbamate
CID 170422513
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 (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
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
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[4-(2-hydroxypropan-2-yl)cyclohexyl]-7-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 170422505
tert-butyl N-[6-[(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-7-methyl-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]spiro[3.3]heptan-2-yl]carbamate
CID 170422511
methyl N-[3-[2-[(11R)-6-(2,6-dimethylphenyl)-7-methyl-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]propyl]-3-methylcyclobutyl]carbamate
CID 170422533
(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 N-[1-[[(8R)-13-(2,6-dimethylphenyl)-2,17,17-trioxo-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-6-yl]methyl]cyclopentyl]carbamate
CID 170667331
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
propan-2-yl N-[4-[(11R)-11-(2,2-dimethylpropyl)-6-[2-(hydroxymethyl)-6-methylphenyl]-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 170414100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1nc2nc(c1C)O[C@H](C)CN(C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 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?
The InChIKey is OCHKTUOHNBABFM-IKJWCUOUSA-N. The full InChI is InChI=1S/C34H43N5O6S/c1-20-10-8-11-21(2)28(20)29-23(4)30-37-32(36-29)38-46(42,43)27-13-9-12-24(18-27)31(40)39(19-22(3)44-30)26-16-14-25(15-17-26)35-33(41)45-34(5,6)7/h8-13,18,22,25-26H,14-17,19H2,1-7H3,(H,35,41)(H,36,37,38)/t22-,25?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 649.81 g/mol, XLogP of 5.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170421026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).