N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide

C28H34F2N4O4 — CID 44586338

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide (PubChem CID 44586338) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide
• PubChem CID: 44586338
• Molecular Formula: C28H34F2N4O4
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide
• SMILES: CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
• InChI: InChI=1S/C28H34F2N4O4/c1-2-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(10-8-31-25)16-18-6-4-3-5-7-18/h3-7,11-12,15,20,23,25-26,31,36H,2,8-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26?/m0/s1
• InChIKey: JCCWMUSWEZOVDK-HWUDFWQTSA-N
• XLogP: 1.61
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide?

The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide (CID 44586338) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide is CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O.

What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide?

The InChIKey is JCCWMUSWEZOVDK-HWUDFWQTSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-2-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(10-8-31-25)16-18-6-4-3-5-7-18/h3-7,11-12,15,20,23,25-26,31,36H,2,8-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26?/m0/s1.

What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide?

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 44586338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).