[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane

C62H84F2N8O15S2 — CID 160774592

About [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane

[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane (PubChem CID 160774592) has the molecular formula C62H84F2N8O15S2 and a molecular weight of 1283.52 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane
• PubChem CID: 160774592
• Molecular Formula: C62H84F2N8O15S2
• Molecular Weight: 1283.52 g/mol
• Exact Mass: 1282.55
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane
• SMILES: CN(C)S(N)(=O)=O.C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N(C)C)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C31H41FN4O7S.C29H35FN2O6.C2H8N2O2S/c1-20-10-7-5-4-6-8-12-22-15-31(22,29(39)33-44(41,42)34(2)3)16-27(37)26-14-23(18-36(26)28(20)38)43-30(40)35-17-21-11-9-13-25(32)24(21)19-35;1-18-8-5-3-2-4-6-10-20-13-29(20,27(35)36)14-25(33)24-12-21(16-32(24)26(18)34)38-28(37)31-15-19-9-7-11-23(30)22(19)17-31;1-4(2)7(3,5)6/h8-9,11-13,20,22-23,26H,4-7,10,14-19H2,1-3H3,(H,33,39);6-7,9-11,18,20-21,24H,2-5,8,12-17H2,1H3,(H,35,36);1-2H3,(H2,3,5,6)/b12-8-;10-6-;/t20-,22+,23+,26-,31+;18-,20+,21+,24-,29+;/m00./s1
• InChIKey: RZTUDTUHHOSNFQ-WREZJDTRSA-N
• XLogP: 6.50
• TPSA: 301.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.52
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane (CID 160774592) is [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane is CN(C)S(N)(=O)=O.C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)N(C)C)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane?

The InChIKey is RZTUDTUHHOSNFQ-WREZJDTRSA-N. The full InChI is InChI=1S/C31H41FN4O7S.C29H35FN2O6.C2H8N2O2S/c1-20-10-7-5-4-6-8-12-22-15-31(22,29(39)33-44(41,42)34(2)3)16-27(37)26-14-23(18-36(26)28(20)38)43-30(40)35-17-21-11-9-13-25(32)24(21)19-35;1-18-8-5-3-2-4-6-10-20-13-29(20,27(35)36)14-25(33)24-12-21(16-32(24)26(18)34)38-28(37)31-15-19-9-7-11-23(30)22(19)17-31;1-4(2)7(3,5)6/h8-9,11-13,20,22-23,26H,4-7,10,14-19H2,1-3H3,(H,33,39);6-7,9-11,18,20-21,24H,2-5,8,12-17H2,1H3,(H,35,36);1-2H3,(H2,3,5,6)/b12-8-;10-6-;/t20-,22+,23+,26-,31+;18-,20+,21+,24-,29+;/m00./s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane?

[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane has a molecular weight of 1283.52 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;(1S,4R,6S,7Z,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;[methyl(sulfamoyl)amino]methane is sourced from PubChem (CID 160774592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).