[(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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

C38H47ClFN5O9S — CID 25143572

About [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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-[(4-chlorophenyl)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 25143572) has the molecular formula C38H47ClFN5O9S and a molecular weight of 804.34 g/mol. Its IUPAC name is [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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-[(4-chlorophenyl)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: 25143572
• Molecular Formula: C38H47ClFN5O9S
• Molecular Weight: 804.34 g/mol
• Exact Mass: 803.28
• IUPAC Name: [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C38H47ClFN5O9S/c1-37(2,3)54-35(49)41-30-13-8-6-4-5-7-11-24-19-38(24,34(48)43-55(51,52)27-16-14-25(39)15-17-27)42-32(46)31-18-26(21-45(31)33(30)47)53-36(50)44-20-23-10-9-12-29(40)28(23)22-44/h9-10,12,14-17,24,26,30-31H,4-8,11,13,18-22H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/t24-,26+,30-,31-,38-/m0/s1
• InChIKey: KTRMFGGJWXGCHS-OPLFYDEJSA-N
• XLogP: 4.92
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.34
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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-[(4-chlorophenyl)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 25143572) is [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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)c2ccc(Cl)cc2)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-[(4-chlorophenyl)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 KTRMFGGJWXGCHS-OPLFYDEJSA-N. The full InChI is InChI=1S/C38H47ClFN5O9S/c1-37(2,3)54-35(49)41-30-13-8-6-4-5-7-11-24-19-38(24,34(48)43-55(51,52)27-16-14-25(39)15-17-27)42-32(46)31-18-26(21-45(31)33(30)47)53-36(50)44-20-23-10-9-12-29(40)28(23)22-44/h9-10,12,14-17,24,26,30-31H,4-8,11,13,18-22H2,1-3H3,(H,41,49)(H,42,46)(H,43,48)/t24-,26+,30-,31-,38-/m0/s1.

What are the key properties of [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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-[(4-chlorophenyl)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 804.34 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,14S,18R)-4-[(4-chlorophenyl)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 25143572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).