[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate

C37H52FN5O13S — CID 91007944

About [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate (PubChem CID 91007944) has the molecular formula C37H52FN5O13S and a molecular weight of 825.91 g/mol. Its IUPAC name is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
• PubChem CID: 91007944
• Molecular Formula: C37H52FN5O13S
• Molecular Weight: 825.91 g/mol
• Exact Mass: 825.33
• IUPAC Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
• SMILES: C=C(C)C1CC1(NC(=O)C1CC(OC(=O)N2C(O)(O)c3cccc(F)c3C2(O)O)CN1C(=O)C(CCCCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H52FN5O13S/c1-7-8-9-10-14-26(39-32(47)56-34(4,5)6)30(45)42-19-21(55-33(48)43-36(49,50)23-12-11-13-25(38)28(23)37(43,51)52)17-27(42)29(44)40-35(18-24(35)20(2)3)31(46)41-57(53,54)22-15-16-22/h11-13,21-22,24,26-27,49-52H,2,7-10,14-19H2,1,3-6H3,(H,39,47)(H,40,44)(H,41,46)
• InChIKey: RPUHYUCFRLQEMD-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 261.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.91
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?

The IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate (CID 91007944) is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate.

What is the SMILES notation for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?

The canonical SMILES for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate is C=C(C)C1CC1(NC(=O)C1CC(OC(=O)N2C(O)(O)c3cccc(F)c3C2(O)O)CN1C(=O)C(CCCCCC)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?

The InChIKey is RPUHYUCFRLQEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52FN5O13S/c1-7-8-9-10-14-26(39-32(47)56-34(4,5)6)30(45)42-19-21(55-33(48)43-36(49,50)23-12-11-13-25(38)28(23)37(43,51)52)17-27(42)29(44)40-35(18-24(35)20(2)3)31(46)41-57(53,54)22-15-16-22/h11-13,21-22,24,26-27,49-52H,2,7-10,14-19H2,1,3-6H3,(H,39,47)(H,40,44)(H,41,46).

What are the key properties of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate?

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate has a molecular weight of 825.91 g/mol, XLogP of 1.36, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate is sourced from PubChem (CID 91007944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).