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

C36H47N5O7S — CID 170414100

About 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

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 (PubChem CID 170414100) has the molecular formula C36H47N5O7S and a molecular weight of 693.87 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170414100
• Molecular Formula: C36H47N5O7S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.32
• IUPAC Name: 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
• SMILES: Cc1cccc(CO)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC(NC(=O)OC(C)C)CC1)[C@H](CC(C)(C)C)CO2
• InChI: InChI=1S/C36H47N5O7S/c1-22(2)48-35(44)37-26-13-15-27(16-14-26)41-28(19-36(4,5)6)21-47-31-18-30(32-23(3)9-7-11-25(32)20-42)38-34(39-31)40-49(45,46)29-12-8-10-24(17-29)33(41)43/h7-12,17-18,22,26-28,42H,13-16,19-21H2,1-6H3,(H,37,44)(H,38,39,40)/t26?,27?,28-/m1/s1
• InChIKey: BMKJMNCJJHKSGC-KGRUDDIFSA-N
• XLogP: 5.83
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(CO)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCC(NC(=O)OC(C)C)CC1)[C@H](CC(C)(C)C)CO2.

What is the InChIKey of 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?

The InChIKey is BMKJMNCJJHKSGC-KGRUDDIFSA-N. The full InChI is InChI=1S/C36H47N5O7S/c1-22(2)48-35(44)37-26-13-15-27(16-14-26)41-28(19-36(4,5)6)21-47-31-18-30(32-23(3)9-7-11-25(32)20-42)38-34(39-31)40-49(45,46)29-12-8-10-24(17-29)33(41)43/h7-12,17-18,22,26-28,42H,13-16,19-21H2,1-6H3,(H,37,44)(H,38,39,40)/t26?,27?,28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 693.87 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170414100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).