[(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H44Cl2FN5O9S2 — CID 25143574

About [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 25143574) has the molecular formula C36H44Cl2FN5O9S2 and a molecular weight of 844.81 g/mol. Its IUPAC name is [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 25143574
• Molecular Formula: C36H44Cl2FN5O9S2
• Molecular Weight: 844.81 g/mol
• Exact Mass: 843.19
• IUPAC Name: [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@H]2C[C@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C36H44Cl2FN5O9S2/c1-35(2,3)53-33(48)40-25-13-8-6-4-5-7-11-21-16-36(21,32(47)42-55(50,51)27-15-28(37)54-29(27)38)41-30(45)26-14-22(18-44(26)31(25)46)52-34(49)43-17-20-10-9-12-24(39)23(20)19-43/h9-10,12,15,21-22,25-26H,4-8,11,13-14,16-19H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t21-,22+,25-,26-,36-/m0/s1
• InChIKey: NBAXVOOURLMWER-RMKHRGDSSA-N
• XLogP: 5.63
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.81
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 25143574) is [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@H]2C[C@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NBAXVOOURLMWER-RMKHRGDSSA-N. The full InChI is InChI=1S/C36H44Cl2FN5O9S2/c1-35(2,3)53-33(48)40-25-13-8-6-4-5-7-11-21-16-36(21,32(47)42-55(50,51)27-15-28(37)54-29(27)38)41-30(45)26-14-22(18-44(26)31(25)46)52-34(49)43-17-20-10-9-12-24(39)23(20)19-43/h9-10,12,15,21-22,25-26H,4-8,11,13-14,16-19H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t21-,22+,25-,26-,36-/m0/s1.

What are the key properties of [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 844.81 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,14S,18R)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 25143574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).