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

C36H45N5O6S — CID 170402404

IUPACethyl 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
SMILESCCOC(=O)NC1CC2(C1)CC(N1C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2
InChIInChI=1S/C36H45N5O6S/c1-7-46-34(43)37-25-16-36(17-25)19-26(20-36)41-27(18-35(4,5)6)21-47-30-15-29(31-22(2)10-8-11-23(31)3)38-33(39-30)40-48(44,45)28-13-9-12-24(14-28)32(41)42/h8-15,25-27H,7,16-21H2,1-6H3,(H,37,43)(H,38,39,40)/t25?,26?,27-,36?/m1/s1
InChIKeyGFBUNRWTRPLONY-KYXBAHGVSA-N
MW675.85 g/mol
LogP6.26
Rot. Bonds5

About 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

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 (PubChem CID 170402404) has the molecular formula C36H45N5O6S and a molecular weight of 675.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID170402404
Molecular FormulaC36H45N5O6S
Molecular Weight675.85 g/mol
Exact Mass675.31
IUPAC Nameethyl 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
SMILESCCOC(=O)NC1CC2(C1)CC(N1C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2
InChIInChI=1S/C36H45N5O6S/c1-7-46-34(43)37-25-16-36(17-25)19-26(20-36)41-27(18-35(4,5)6)21-47-30-15-29(31-22(2)10-8-11-23(31)3)38-33(39-30)40-48(44,45)28-13-9-12-24(14-28)32(41)42/h8-15,25-27H,7,16-21H2,1-6H3,(H,37,43)(H,38,39,40)/t25?,26?,27-,36?/m1/s1
InChIKeyGFBUNRWTRPLONY-KYXBAHGVSA-N
XLogP6.26
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NC1CC2(C1)CC(N1C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]1CC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is GFBUNRWTRPLONY-KYXBAHGVSA-N. The full InChI is InChI=1S/C36H45N5O6S/c1-7-46-34(43)37-25-16-36(17-25)19-26(20-36)41-27(18-35(4,5)6)21-47-30-15-29(31-22(2)10-8-11-23(31)3)38-33(39-30)40-48(44,45)28-13-9-12-24(14-28)32(41)42/h8-15,25-27H,7,16-21H2,1-6H3,(H,37,43)(H,38,39,40)/t25?,26?,27-,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 675.85 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170402404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).