[2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate

C80H117N7O25S2 — CID 130396391

About [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate

[2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate (PubChem CID 130396391) has the molecular formula C80H117N7O25S2 and a molecular weight of 1640.97 g/mol. Its IUPAC name is [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate
• PubChem CID: 130396391
• Molecular Formula: C80H117N7O25S2
• Molecular Weight: 1640.97 g/mol
• Exact Mass: 1639.75
• IUPAC Name: [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)C[C@H]8C(C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CNC(=O)OCc1ccc(N(CCOCCOCCOCCn2cc(COCCOCCOCCOCCNC(=O)CCN9C(=O)C=CC9=O)nn2)C(=O)OCC(C)(C)SSC)cc1)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@@H]5O4
• InChI: InChI=1S/C80H117N7O25S2/c1-50-38-58-12-14-62-51(2)39-60(105-62)18-20-80-44-67-73(111-80)74-75(110-67)76(112-80)72-63(109-74)15-13-59(107-72)40-56(88)41-61-65(43-64(106-58)52(50)3)108-66(71(61)95-6)42-57(89)45-82-77(93)103-47-53-8-10-55(11-9-53)86(78(94)104-49-79(4,5)114-113-7)24-27-98-30-33-100-32-29-97-26-23-85-46-54(83-84-85)48-102-37-36-101-35-34-99-31-28-96-25-21-81-68(90)19-22-87-69(91)16-17-70(87)92/h8-11,16-17,46,50,57-67,71-76,89H,2-3,12-15,18-45,47-49H2,1,4-7H3,(H,81,90)(H,82,93)/t50-,57+,58+,59-,60+,61+,62+,63+,64-,65?,66-,67-,71-,72+,73-,74?,75-,76+,80+/m1/s1
• InChIKey: ZUGMNENJPVCJHQ-CBXACJILSA-N
• XLogP: 6.48
• TPSA: 350.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.97
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate?

The IUPAC name of [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate (CID 130396391) is [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate.

What is the SMILES notation for [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate?

The canonical SMILES for [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)C[C@H]8C(C[C@H]9O[C@@H](CC[C@@H]1O2)C[C@@H](C)C9=C)O[C@H](C[C@H](O)CNC(=O)OCc1ccc(N(CCOCCOCCOCCn2cc(COCCOCCOCCOCCNC(=O)CCN9C(=O)C=CC9=O)nn2)C(=O)OCC(C)(C)SSC)cc1)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@@H]5O4.

What is the InChIKey of [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate?

The InChIKey is ZUGMNENJPVCJHQ-CBXACJILSA-N. The full InChI is InChI=1S/C80H117N7O25S2/c1-50-38-58-12-14-62-51(2)39-60(105-62)18-20-80-44-67-73(111-80)74-75(110-67)76(112-80)72-63(109-74)15-13-59(107-72)40-56(88)41-61-65(43-64(106-58)52(50)3)108-66(71(61)95-6)42-57(89)45-82-77(93)103-47-53-8-10-55(11-9-53)86(78(94)104-49-79(4,5)114-113-7)24-27-98-30-33-100-32-29-97-26-23-85-46-54(83-84-85)48-102-37-36-101-35-34-99-31-28-96-25-21-81-68(90)19-22-87-69(91)16-17-70(87)92/h8-11,16-17,46,50,57-67,71-76,89H,2-3,12-15,18-45,47-49H2,1,4-7H3,(H,81,90)(H,82,93)/t50-,57+,58+,59-,60+,61+,62+,63+,64-,65?,66-,67-,71-,72+,73-,74?,75-,76+,80+/m1/s1.

What are the key properties of [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate?

[2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate has a molecular weight of 1640.97 g/mol, XLogP of 6.48, 41 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-(methyldisulfanyl)propyl] N-[2-[2-[2-[2-[4-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-N-[4-[[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,20R,21R,22S,26R,29S,32R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamoyloxymethyl]phenyl]carbamate is sourced from PubChem (CID 130396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).