propan-2-yl N-[3-[[(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]phenyl]carbamate

C37H43N5O6S — CID 171465169

About propan-2-yl N-[3-[[(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]phenyl]carbamate

propan-2-yl N-[3-[[(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]phenyl]carbamate (PubChem CID 171465169) has the molecular formula C37H43N5O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is propan-2-yl N-[3-[[(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]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[3-[[(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]phenyl]carbamate
• PubChem CID: 171465169
• Molecular Formula: C37H43N5O6S
• Molecular Weight: 685.85 g/mol
• Exact Mass: 685.29
• IUPAC Name: propan-2-yl N-[3-[[(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]phenyl]carbamate
• SMILES: Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(NC(=O)OC(C)C)c1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C37H43N5O6S/c1-23(2)48-36(44)38-28-15-9-13-26(17-28)21-42-29(20-37(5,6)7)22-47-32-19-31(33-24(3)11-8-12-25(33)4)39-35(40-32)41-49(45,46)30-16-10-14-27(18-30)34(42)43/h8-19,23,29H,20-22H2,1-7H3,(H,38,44)(H,39,40,41)/t29-/m1/s1
• InChIKey: WDRJXOOSZOCNNT-GDLZYMKVSA-N
• XLogP: 7.36
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[[(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]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[3-[[(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]phenyl]carbamate (CID 171465169) is propan-2-yl N-[3-[[(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]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[3-[[(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]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[3-[[(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]phenyl]carbamate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cccc(NC(=O)OC(C)C)c1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of propan-2-yl N-[3-[[(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]phenyl]carbamate?

The InChIKey is WDRJXOOSZOCNNT-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H43N5O6S/c1-23(2)48-36(44)38-28-15-9-13-26(17-28)21-42-29(20-37(5,6)7)22-47-32-19-31(33-24(3)11-8-12-25(33)4)39-35(40-32)41-49(45,46)30-16-10-14-27(18-30)34(42)43/h8-19,23,29H,20-22H2,1-7H3,(H,38,44)(H,39,40,41)/t29-/m1/s1.

What are the key properties of propan-2-yl N-[3-[[(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]phenyl]carbamate?

propan-2-yl N-[3-[[(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]phenyl]carbamate has a molecular weight of 685.85 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[3-[[(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]phenyl]carbamate is sourced from PubChem (CID 171465169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).