[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C28H32FN5O8S — CID 74945486

About [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 74945486) has the molecular formula C28H32FN5O8S and a molecular weight of 617.66 g/mol. Its IUPAC name is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 74945486
• Molecular Formula: C28H32FN5O8S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.20
• IUPAC Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C
• InChI: InChI=1S/C28H32FN5O8S/c1-3-17-11-28(17,26(38)32-43(40,41)19-8-9-19)31-25(37)22-10-18(14-34(22)24(36)12-30-23(35)4-2)42-27(39)33-13-16-6-5-7-21(29)20(16)15-33/h3-7,17-19,22H,1-2,8-15H2,(H,30,35)(H,31,37)(H,32,38)
• InChIKey: SXFHBOOVLMHKIH-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 74945486) is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C.

What is the InChIKey of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is SXFHBOOVLMHKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O8S/c1-3-17-11-28(17,26(38)32-43(40,41)19-8-9-19)31-25(37)22-10-18(14-34(22)24(36)12-30-23(35)4-2)42-27(39)33-13-16-6-5-7-21(29)20(16)15-33/h3-7,17-19,22H,1-2,8-15H2,(H,30,35)(H,31,37)(H,32,38).

What are the key properties of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 617.66 g/mol, XLogP of 0.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-(prop-2-enoylamino)acetyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 74945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).