(2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

C32H44BrFN4O4 — CID 163782393

About (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 163782393) has the molecular formula C32H44BrFN4O4 and a molecular weight of 647.63 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 163782393
• Molecular Formula: C32H44BrFN4O4
• Molecular Weight: 647.63 g/mol
• Exact Mass: 646.25
• IUPAC Name: (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
• SMILES: CNc1cc(OC)ccc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1cccc(Br)c1F
• InChI: InChI=1S/C32H44BrFN4O4/c1-31(2,3)19-26-32(20-39,23-11-10-21(41-5)18-25(23)35-4)27(22-8-6-9-24(33)28(22)34)29(37-26)30(40)36-12-7-13-38-14-16-42-17-15-38/h6,8-11,18,20,26-27,29,35,37H,7,12-17,19H2,1-5H3,(H,36,40)/t26-,27+,29-,32-/m1/s1
• InChIKey: MPQZKHZKWBYECJ-FDCUTXSFSA-N
• XLogP: 4.47
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide (CID 163782393) is (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is CNc1cc(OC)ccc1[C@]1(C=O)[C@@H](CC(C)(C)C)N[C@@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1cccc(Br)c1F.

What is the InChIKey of (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is MPQZKHZKWBYECJ-FDCUTXSFSA-N. The full InChI is InChI=1S/C32H44BrFN4O4/c1-31(2,3)19-26-32(20-39,23-11-10-21(41-5)18-25(23)35-4)27(22-8-6-9-24(33)28(22)34)29(37-26)30(40)36-12-7-13-38-14-16-42-17-15-38/h6,8-11,18,20,26-27,29,35,37H,7,12-17,19H2,1-5H3,(H,36,40)/t26-,27+,29-,32-/m1/s1.

What are the key properties of (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 647.63 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3-(3-bromo-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-formyl-4-[4-methoxy-2-(methylamino)phenyl]-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163782393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).