N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide

C28H35FN4O8S — CID 25142256

About N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide

N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25142256) has the molecular formula C28H35FN4O8S and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25142256
• Molecular Formula: C28H35FN4O8S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(NC(=O)C1CC(O/N=C2\CCOc3ccc(F)cc32)CN1C(=O)[C@H](O)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C28H35FN4O8S/c1-4-16-13-28(16,27(37)32-42(38,39)19-6-7-19)30-25(35)22-12-18(14-33(22)26(36)24(34)15(2)3)41-31-21-9-10-40-23-8-5-17(29)11-20(21)23/h4-5,8,11,15-16,18-19,22,24,34H,1,6-7,9-10,12-14H2,2-3H3,(H,30,35)(H,32,37)/b31-21+/t16-,18?,22?,24-,28+/m1/s1
• InChIKey: NDKIOGKELWODTP-UQCNLPRISA-N
• XLogP: 0.98
• TPSA: 163.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 25142256) is N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(NC(=O)C1CC(O/N=C2\CCOc3ccc(F)cc32)CN1C(=O)[C@H](O)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NDKIOGKELWODTP-UQCNLPRISA-N. The full InChI is InChI=1S/C28H35FN4O8S/c1-4-16-13-28(16,27(37)32-42(38,39)19-6-7-19)30-25(35)22-12-18(14-33(22)26(36)24(34)15(2)3)41-31-21-9-10-40-23-8-5-17(29)11-20(21)23/h4-5,8,11,15-16,18-19,22,24,34H,1,6-7,9-10,12-14H2,2-3H3,(H,30,35)(H,32,37)/b31-21+/t16-,18?,22?,24-,28+/m1/s1.

What are the key properties of N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide?

N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 0.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]oxy-1-[(2R)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25142256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).