[5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C37H54FN5O9S — CID 90711830

About [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90711830) has the molecular formula C37H54FN5O9S and a molecular weight of 763.93 g/mol. Its IUPAC name is [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 90711830
• Molecular Formula: C37H54FN5O9S
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.36
• IUPAC Name: [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=C(C)CC(C)(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CCCCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H54FN5O9S/c1-8-9-10-11-15-29(39-34(47)52-36(4,5)6)32(45)43-21-25(51-35(48)42-20-24-13-12-14-28(38)27(24)22-42)18-30(43)31(44)40-37(7,19-23(2)3)33(46)41-53(49,50)26-16-17-26/h12-14,25-26,29-30H,2,8-11,15-22H2,1,3-7H3,(H,39,47)(H,40,44)(H,41,46)
• InChIKey: PRXDWNUAVBVJAP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90711830) is [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=C(C)CC(C)(NC(=O)C1CC(OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CCCCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is PRXDWNUAVBVJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54FN5O9S/c1-8-9-10-11-15-29(39-34(47)52-36(4,5)6)32(45)43-21-25(51-35(48)42-20-24-13-12-14-28(38)27(24)22-42)18-30(43)31(44)40-37(7,19-23(2)3)33(46)41-53(49,50)26-16-17-26/h12-14,25-26,29-30H,2,8-11,15-22H2,1,3-7H3,(H,39,47)(H,40,44)(H,41,46).

What are the key properties of [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 763.93 g/mol, XLogP of 4.56, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90711830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).