(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide

C28H36F4N4O5S — CID 70831634

About (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 70831634) has the molecular formula C28H36F4N4O5S and a molecular weight of 616.68 g/mol. Its IUPAC name is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 70831634
• Molecular Formula: C28H36F4N4O5S
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.23
• IUPAC Name: (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNc1cc(F)cc(C(F)(F)F)c1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C28H36F4N4O5S/c1-2-3-4-5-6-8-18-16-27(18,26(39)35-42(40,41)22-10-11-22)34-25(38)23-9-7-12-36(23)24(37)17-33-21-14-19(28(30,31)32)13-20(29)15-21/h6,8,13-15,18,22-23,33H,2-5,7,9-12,16-17H2,1H3,(H,34,38)(H,35,39)/b8-6-/t18-,23+,27-/m1/s1
• InChIKey: YZOSCHMEZWLULP-AIZJUDGESA-N
• XLogP: 3.87
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide (CID 70831634) is (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide is CCCCC/C=C\[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)CNc1cc(F)cc(C(F)(F)F)c1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is YZOSCHMEZWLULP-AIZJUDGESA-N. The full InChI is InChI=1S/C28H36F4N4O5S/c1-2-3-4-5-6-8-18-16-27(18,26(39)35-42(40,41)22-10-11-22)34-25(38)23-9-7-12-36(23)24(37)17-33-21-14-19(28(30,31)32)13-20(29)15-21/h6,8,13-15,18,22-23,33H,2-5,7,9-12,16-17H2,1H3,(H,34,38)(H,35,39)/b8-6-/t18-,23+,27-/m1/s1.

What are the key properties of (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-[(Z)-hept-1-enyl]cyclopropyl]-1-[2-[3-fluoro-5-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70831634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).