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

C38H49N5O6S — CID 163243290

About 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

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 (PubChem CID 163243290) has the molecular formula C38H49N5O6S and a molecular weight of 703.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163243290
• Molecular Formula: C38H49N5O6S
• Molecular Weight: 703.91 g/mol
• Exact Mass: 703.34
• IUPAC Name: 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
• SMILES: Cc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(C1CC3(CC(NC(=O)OC(C)C)C3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
• InChI: InChI=1S/C38H49N5O6S/c1-22(2)49-36(45)39-27-16-38(17-27)19-28(20-38)43-29(18-37(6,7)8)21-48-33-25(5)32(31-23(3)11-9-12-24(31)4)40-35(41-33)42-50(46,47)30-14-10-13-26(15-30)34(43)44/h9-15,22,27-29H,16-21H2,1-8H3,(H,39,45)(H,40,41,42)/t27?,28?,29-,38?/m1/s1
• InChIKey: JOIPKDJXQJYEJP-WCKLTUPFSA-N
• XLogP: 6.95
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.91
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(C1CC3(CC(NC(=O)OC(C)C)C3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2.

What is the InChIKey of 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?

The InChIKey is JOIPKDJXQJYEJP-WCKLTUPFSA-N. The full InChI is InChI=1S/C38H49N5O6S/c1-22(2)49-36(45)39-27-16-38(17-27)19-28(20-38)43-29(18-37(6,7)8)21-48-33-25(5)32(31-23(3)11-9-12-24(31)4)40-35(41-33)42-50(46,47)30-14-10-13-26(15-30)34(43)44/h9-15,22,27-29H,16-21H2,1-8H3,(H,39,45)(H,40,41,42)/t27?,28?,29-,38?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 703.91 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163243290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).