N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide

C38H51N5O6S2 — CID 163245542

About N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide

N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide (PubChem CID 163245542) has the molecular formula C38H51N5O6S2 and a molecular weight of 737.99 g/mol. Its IUPAC name is N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 163245542
• Molecular Formula: C38H51N5O6S2
• Molecular Weight: 737.99 g/mol
• Exact Mass: 737.33
• IUPAC Name: N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide
• SMILES: COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(C2CCC(=NS(=O)C(C)(C)C)CC2)C(=O)c2cccc(c2)S1(=O)=O
• InChI: InChI=1S/C38H51N5O6S2/c1-25-12-10-13-26(2)34(25)32-21-33-40-36(39-32)42(24-48-9)51(46,47)31-15-11-14-27(20-31)35(44)43(30(23-49-33)22-37(3,4)5)29-18-16-28(17-19-29)41-50(45)38(6,7)8/h10-15,20-21,29-30H,16-19,22-24H2,1-9H3/b41-28-/t29?,30-,50?/m1/s1
• InChIKey: WMMBFTXAUUBXBY-CNXKROCSSA-N
• XLogP: 7.04
• TPSA: 131.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.99
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide (CID 163245542) is N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide is COCN1c2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)(C)C)N(C2CCC(=NS(=O)C(C)(C)C)CC2)C(=O)c2cccc(c2)S1(=O)=O.

What is the InChIKey of N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is WMMBFTXAUUBXBY-CNXKROCSSA-N. The full InChI is InChI=1S/C38H51N5O6S2/c1-25-12-10-13-26(2)34(25)32-21-33-40-36(39-32)42(24-48-9)51(46,47)31-15-11-14-27(20-31)35(44)43(30(23-49-33)22-37(3,4)5)29-18-16-28(17-19-29)41-50(45)38(6,7)8/h10-15,20-21,29-30H,16-19,22-24H2,1-9H3/b41-28-/t29?,30-,50?/m1/s1.

What are the key properties of N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide?

N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 737.99 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-3-(methoxymethyl)-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]cyclohexylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163245542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).