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

C38H51N5O6S — CID 170422513

About 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

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 (PubChem CID 170422513) has the molecular formula C38H51N5O6S and a molecular weight of 705.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170422513
• Molecular Formula: C38H51N5O6S
• Molecular Weight: 705.92 g/mol
• Exact Mass: 705.36
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C38H51N5O6S/c1-23-12-10-13-24(2)31(23)32-25(3)33-41-35(40-32)42-50(46,47)30-15-11-14-26(20-30)34(44)43(29(22-48-33)21-37(4,5)6)28-18-16-27(17-19-28)39-36(45)49-38(7,8)9/h10-15,20,27-29H,16-19,21-22H2,1-9H3,(H,39,45)(H,40,41,42)/t27?,28?,29-/m1/s1
• InChIKey: AVKKIWWDKXLJRM-BVDFDZHASA-N
• XLogP: 7.34
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.92
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(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-[(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?

The InChIKey is AVKKIWWDKXLJRM-BVDFDZHASA-N. The full InChI is InChI=1S/C38H51N5O6S/c1-23-12-10-13-24(2)31(23)32-25(3)33-41-35(40-32)42-50(46,47)30-15-11-14-26(20-30)34(44)43(29(22-48-33)21-37(4,5)6)28-18-16-27(17-19-28)39-36(45)49-38(7,8)9/h10-15,20,27-29H,16-19,21-22H2,1-9H3,(H,39,45)(H,40,41,42)/t27?,28?,29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 705.92 g/mol, XLogP of 7.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170422513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).