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

C38H49FN4O9S — CID 159626281

About [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 159626281) has the molecular formula C38H49FN4O9S and a molecular weight of 756.89 g/mol. Its IUPAC name is [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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: 159626281
• Molecular Formula: C38H49FN4O9S
• Molecular Weight: 756.89 g/mol
• Exact Mass: 756.32
• IUPAC Name: [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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: CC(C)(C)C(O)C(=O)C[C@H]1CCCCCC=C=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C38H49FN4O9S/c1-37(2,3)32(45)31(44)17-23-11-8-6-4-5-7-9-13-25-19-38(25,35(48)41-53(50,51)27-15-16-27)40-33(46)30-18-26(21-43(30)34(23)47)52-36(49)42-20-24-12-10-14-29(39)28(24)22-42/h7,10,12-14,23,25-27,30,32,45H,4-6,8,11,15-22H2,1-3H3,(H,40,46)(H,41,48)/t9?,23-,25-,26-,30+,32?,38-/m1/s1
• InChIKey: MONNALDXLQNVSS-QMNMCXCFSA-N
• XLogP: 3.39
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.89
LogP ≤ 5	3.39
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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 159626281) is [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 CC(C)(C)C(O)C(=O)C[C@H]1CCCCCC=C=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 MONNALDXLQNVSS-QMNMCXCFSA-N. The full InChI is InChI=1S/C38H49FN4O9S/c1-37(2,3)32(45)31(44)17-23-11-8-6-4-5-7-9-13-25-19-38(25,35(48)41-53(50,51)27-15-16-27)40-33(46)30-18-26(21-43(30)34(23)47)52-36(49)42-20-24-12-10-14-29(39)28(24)22-42/h7,10,12-14,23,25-27,30,32,45H,4-6,8,11,15-22H2,1-3H3,(H,40,46)(H,41,48)/t9?,23-,25-,26-,30+,32?,38-/m1/s1.

What are the key properties of [(1S,4R,6S,15R,19R)-4-(cyclopropylsulfonylcarbamoyl)-15-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 756.89 g/mol, XLogP of 3.39, 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-(3-hydroxy-4,4-dimethyl-2-oxopentyl)-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 159626281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).