methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate

C32H39N5O5S — CID 170402292

About methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate

methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate (PubChem CID 170402292) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate
• PubChem CID: 170402292
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1CC(N2C(=O)c3cccc(c3)S(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1
• InChI: InChI=1S/C32H39N5O5S/c1-19(2)12-25-18-42-28-16-27(29-20(3)8-6-9-21(29)4)34-31(35-28)36-43(40)26-11-7-10-23(15-26)30(38)37(25)24-13-22(14-24)17-33-32(39)41-5/h6-11,15-16,19,22,24-25H,12-14,17-18H2,1-5H3,(H,33,39)(H,34,35,36)/t22?,24?,25-,43?/m1/s1
• InChIKey: QKTDLDPBFMDDOW-FDQILBGCSA-N
• XLogP: 5.28
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate (CID 170402292) is methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(N2C(=O)c3cccc(c3)S(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)C)C1.

What is the InChIKey of methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate?

The InChIKey is QKTDLDPBFMDDOW-FDQILBGCSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-19(2)12-25-18-42-28-16-27(29-20(3)8-6-9-21(29)4)34-31(35-28)36-43(40)26-11-7-10-23(15-26)30(38)37(25)24-13-22(14-24)17-33-32(39)41-5/h6-11,15-16,19,22,24-25H,12-14,17-18H2,1-5H3,(H,33,39)(H,34,35,36)/t22?,24?,25-,43?/m1/s1.

What are the key properties of methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate?

methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate has a molecular weight of 605.76 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,13-dioxo-9-oxa-2λ4-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 170402292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).