(2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide

C33H38F2N4O2 — CID 67176508

About (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide (PubChem CID 67176508) has the molecular formula C33H38F2N4O2 and a molecular weight of 560.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
• PubChem CID: 67176508
• Molecular Formula: C33H38F2N4O2
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.30
• IUPAC Name: (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
• InChI: InChI=1S/C33H38F2N4O2/c1-22(36)32(40)37-31(17-23-12-13-29(34)30(35)16-23)33(41)39-20-27(25-10-6-3-7-11-25)18-28(39)21-38-15-14-26(19-38)24-8-4-2-5-9-24/h2-13,16,22,26-28,31H,14-15,17-21,36H2,1H3,(H,37,40)/t22-,26?,27-,28-,31-/m0/s1
• InChIKey: CLUBMNVZPBIZPV-JYDODXDYSA-N
• XLogP: 4.21
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide (CID 67176508) is (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide is C[C@H](N)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

The InChIKey is CLUBMNVZPBIZPV-JYDODXDYSA-N. The full InChI is InChI=1S/C33H38F2N4O2/c1-22(36)32(40)37-31(17-23-12-13-29(34)30(35)16-23)33(41)39-20-27(25-10-6-3-7-11-25)18-28(39)21-38-15-14-26(19-38)24-8-4-2-5-9-24/h2-13,16,22,26-28,31H,14-15,17-21,36H2,1H3,(H,37,40)/t22-,26?,27-,28-,31-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide?

(2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide has a molecular weight of 560.69 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-3-(3,4-difluorophenyl)-1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]propan-2-yl]propanamide is sourced from PubChem (CID 67176508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).