(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide

C28H36F2N4O4 — CID 142195114

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142195114) has the molecular formula C28H36F2N4O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 142195114
• Molecular Formula: C28H36F2N4O4
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.27
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc(NC)cc1
• InChI: InChI=1S/C28H36F2N4O4/c1-3-4-10-24(35)33-22(15-19-8-6-5-7-9-19)25(36)27(38)34-18-28(29,30)16-23(34)26(37)32-17-20-11-13-21(31-2)14-12-20/h5-9,11-14,22-23,25,31,36H,3-4,10,15-18H2,1-2H3,(H,32,37)(H,33,35)/t22-,23-,25-/m0/s1
• InChIKey: MORMYLCXTHOPJZ-LSQMVHIFSA-N
• XLogP: 2.86
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142195114) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide is CCCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1ccc(NC)cc1.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MORMYLCXTHOPJZ-LSQMVHIFSA-N. The full InChI is InChI=1S/C28H36F2N4O4/c1-3-4-10-24(35)33-22(15-19-8-6-5-7-9-19)25(36)27(38)34-18-28(29,30)16-23(34)26(37)32-17-20-11-13-21(31-2)14-12-20/h5-9,11-14,22-23,25,31,36H,3-4,10,15-18H2,1-2H3,(H,32,37)(H,33,35)/t22-,23-,25-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142195114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).