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

C35H43N5O6S — CID 170417232

IUPACtert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCCCN(C1CC3(CC(NC(=O)OC(C)(C)C)C3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H43N5O6S/c1-21-10-7-11-22(2)28(21)29-23(3)30-38-32(37-29)39-47(43,44)27-13-8-12-24(16-27)31(41)40(14-9-15-45-30)26-19-35(20-26)17-25(18-35)36-33(42)46-34(4,5)6/h7-8,10-13,16,25-26H,9,14-15,17-20H2,1-6H3,(H,36,42)(H,37,38,39)
InChIKeyDHKWRRJEQHXCEK-UHFFFAOYSA-N
MW661.83 g/mol
LogP5.93
Rot. Bonds3

About 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

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 (PubChem CID 170417232) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170417232
Molecular FormulaC35H43N5O6S
Molecular Weight661.83 g/mol
Exact Mass661.29
IUPAC Nametert-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
SMILESCc1cccc(C)c1-c1nc2nc(c1C)OCCCN(C1CC3(CC(NC(=O)OC(C)(C)C)C3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C35H43N5O6S/c1-21-10-7-11-22(2)28(21)29-23(3)30-38-32(37-29)39-47(43,44)27-13-8-12-24(16-27)31(41)40(14-9-15-45-30)26-19-35(20-26)17-25(18-35)36-33(42)46-34(4,5)6/h7-8,10-13,16,25-26H,9,14-15,17-20H2,1-6H3,(H,36,42)(H,37,38,39)
InChIKeyDHKWRRJEQHXCEK-UHFFFAOYSA-N
XLogP5.93
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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 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-[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
(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
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
ethyl N-[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]spiro[3.3]heptan-6-yl]carbamate
CID 170402404
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
(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 163243234
(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 (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
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-(3-methoxycyclobutyl)-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 170417320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1nc2nc(c1C)OCCCN(C1CC3(CC(NC(=O)OC(C)(C)C)C3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of 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?
The InChIKey is DHKWRRJEQHXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-21-10-7-11-22(2)28(21)29-23(3)30-38-32(37-29)39-47(43,44)27-13-8-12-24(16-27)31(41)40(14-9-15-45-30)26-19-35(20-26)17-25(18-35)36-33(42)46-34(4,5)6/h7-8,10-13,16,25-26H,9,14-15,17-20H2,1-6H3,(H,36,42)(H,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 661.83 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-[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 is sourced from PubChem (CID 170417232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).