[(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate

C36H42FN7O11S — CID 178156241

About [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate

[(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate (PubChem CID 178156241) has the molecular formula C36H42FN7O11S and a molecular weight of 799.83 g/mol. Its IUPAC name is [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate.

Molecular Properties

• Compound Name: [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate
• PubChem CID: 178156241
• Molecular Formula: C36H42FN7O11S
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.26
• IUPAC Name: [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate
• SMILES: CC[C@@]1(OC(=O)OCCNC(=O)ON2CCC(C(=O)NS(=O)(=O)N(C)C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
• InChI: InChI=1S/C36H42FN7O11S/c1-5-36(54-35(49)52-13-10-39-34(48)55-43-11-8-19(9-12-43)31(45)41-56(50,51)42(3)4)23-14-27-30-21(16-44(27)32(46)22(23)17-53-33(36)47)28-25(38)7-6-20-18(2)24(37)15-26(40-30)29(20)28/h14-15,19,25H,5-13,16-17,38H2,1-4H3,(H,39,48)(H,41,45)/t25-,36-/m0/s1
• InChIKey: QXRAFRYXIAZQJY-CZTRJMPPSA-N
• XLogP: 1.91
• TPSA: 230.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate?

The IUPAC name of [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate (CID 178156241) is [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate.

What is the SMILES notation for [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate?

The canonical SMILES for [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate is CC[C@@]1(OC(=O)OCCNC(=O)ON2CCC(C(=O)NS(=O)(=O)N(C)C)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.

What is the InChIKey of [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate?

The InChIKey is QXRAFRYXIAZQJY-CZTRJMPPSA-N. The full InChI is InChI=1S/C36H42FN7O11S/c1-5-36(54-35(49)52-13-10-39-34(48)55-43-11-8-19(9-12-43)31(45)41-56(50,51)42(3)4)23-14-27-30-21(16-44(27)32(46)22(23)17-53-33(36)47)28-25(38)7-6-20-18(2)24(37)15-26(40-30)29(20)28/h14-15,19,25H,5-13,16-17,38H2,1-4H3,(H,39,48)(H,41,45)/t25-,36-/m0/s1.

What are the key properties of [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate?

[(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate has a molecular weight of 799.83 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] 2-[[4-(dimethylsulfamoylcarbamoyl)piperidin-1-yl]oxycarbonylamino]ethyl carbonate is sourced from PubChem (CID 178156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).