(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C27H37BrFN7O5S2 — CID 25001835

About (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25001835) has the molecular formula C27H37BrFN7O5S2 and a molecular weight of 702.67 g/mol. Its IUPAC name is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25001835
• Molecular Formula: C27H37BrFN7O5S2
• Molecular Weight: 702.67 g/mol
• Exact Mass: 701.15
• IUPAC Name: (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ncc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
• InChI: InChI=1S/C27H37BrFN7O5S2/c1-43(39,40)35-22(5-2-16-6-8-32-9-7-16)27(38)36-14-19(41-15-17-3-4-18(28)10-21(17)29)11-23(36)25(37)33-12-20-13-34-26(42-20)24(30)31/h3-4,10,13,16,19,22-23,32,35H,2,5-9,11-12,14-15H2,1H3,(H3,30,31)(H,33,37)/t19-,22-,23-/m1/s1
• InChIKey: WTPAOXPJIFZABP-UEVCKROQSA-N
• XLogP: 1.83
• TPSA: 179.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.67
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25001835) is (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ncc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(Br)cc3F)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.

What is the InChIKey of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WTPAOXPJIFZABP-UEVCKROQSA-N. The full InChI is InChI=1S/C27H37BrFN7O5S2/c1-43(39,40)35-22(5-2-16-6-8-32-9-7-16)27(38)36-14-19(41-15-17-3-4-18(28)10-21(17)29)11-23(36)25(37)33-12-20-13-34-26(42-20)24(30)31/h3-4,10,13,16,19,22-23,32,35H,2,5-9,11-12,14-15H2,1H3,(H3,30,31)(H,33,37)/t19-,22-,23-/m1/s1.

What are the key properties of (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 702.67 g/mol, XLogP of 1.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2-carbamimidoyl-1,3-thiazol-5-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25001835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).