[(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C36H43FN4O9S — CID 157165901

About [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 157165901) has the molecular formula C36H43FN4O9S and a molecular weight of 726.82 g/mol. Its IUPAC name is [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 157165901
• Molecular Formula: C36H43FN4O9S
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.27
• IUPAC Name: [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C=CCCCCC[C@H](CC(=O)C2(O)CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C36H43FN4O9S/c37-28-11-7-9-23-19-40(21-27(23)28)34(46)50-25-17-29-31(43)38-36(33(45)39-51(48,49)26-12-13-26)18-24(36)10-6-4-2-1-3-5-8-22(32(44)41(29)20-25)16-30(42)35(47)14-15-35/h4,7,9-11,22,24-26,29,47H,1-3,5,8,12-21H2,(H,38,43)(H,39,45)/t6?,22-,24-,25-,29+,36-/m1/s1
• InChIKey: AMXFCNRGWFAWCR-IFTGTGTHSA-N
• XLogP: 2.51
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 157165901) is [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2C=C=CCCCCC[C@H](CC(=O)C2(O)CC2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is AMXFCNRGWFAWCR-IFTGTGTHSA-N. The full InChI is InChI=1S/C36H43FN4O9S/c37-28-11-7-9-23-19-40(21-27(23)28)34(46)50-25-17-29-31(43)38-36(33(45)39-51(48,49)26-12-13-26)18-24(36)10-6-4-2-1-3-5-8-22(32(44)41(29)20-25)16-30(42)35(47)14-15-35/h4,7,9-11,22,24-26,29,47H,1-3,5,8,12-21H2,(H,38,43)(H,39,45)/t6?,22-,24-,25-,29+,36-/m1/s1.

What are the key properties of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 726.82 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-[2-(1-hydroxycyclopropyl)-2-oxoethyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 157165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).