(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C29H36BrCl2FN4O5S — CID 59765388

About (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59765388) has the molecular formula C29H36BrCl2FN4O5S and a molecular weight of 722.50 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59765388
• Molecular Formula: C29H36BrCl2FN4O5S
• Molecular Weight: 722.50 g/mol
• Exact Mass: 720.10
• IUPAC Name: (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H36BrCl2FN4O5S/c1-43(40,41)36-25(8-5-18-9-11-34-12-10-18)29(39)37-16-22(42-17-20-6-7-21(30)13-24(20)33)14-26(37)28(38)35-15-19-3-2-4-23(31)27(19)32/h2-4,6-7,13,18,22,25-26,34,36H,5,8-12,14-17H2,1H3,(H,35,38)/t22-,25-,26+/m1/s1
• InChIKey: RZYVYCMFXUEGRI-RCXJIHSJSA-N
• XLogP: 4.40
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.50
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 59765388) is (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Br)cc2F)C[C@H]1C(=O)NCc1cccc(Cl)c1Cl.

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

The InChIKey is RZYVYCMFXUEGRI-RCXJIHSJSA-N. The full InChI is InChI=1S/C29H36BrCl2FN4O5S/c1-43(40,41)36-25(8-5-18-9-11-34-12-10-18)29(39)37-16-22(42-17-20-6-7-21(30)13-24(20)33)14-26(37)28(38)35-15-19-3-2-4-23(31)27(19)32/h2-4,6-7,13,18,22,25-26,34,36H,5,8-12,14-17H2,1H3,(H,35,38)/t22-,25-,26+/m1/s1.

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

(2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 722.50 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4-bromo-2-fluorophenyl)methoxy]-N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).