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

C29H36F2N4O4 — CID 44586407

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 44586407) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 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]-1-butyl-5-oxopyrrolidine-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]-1-butyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 44586407
• Molecular Formula: C29H36F2N4O4
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
• InChI: InChI=1S/C29H36F2N4O4/c1-2-3-10-34-18-21(15-25(34)36)28(38)33-24(14-20-12-22(30)16-23(31)13-20)27(37)26-29(39)35(11-9-32-26)17-19-7-5-4-6-8-19/h4-8,12-13,16,21,24,26-27,32,37H,2-3,9-11,14-15,17-18H2,1H3,(H,33,38)/t21?,24-,26-,27-/m0/s1
• InChIKey: TYJONTNQQYNQAI-RUZOEWKHSA-N
• XLogP: 2.00
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.00
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]-1-butyl-5-oxopyrrolidine-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]-1-butyl-5-oxopyrrolidine-3-carboxamide (CID 44586407) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-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]-1-butyl-5-oxopyrrolidine-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]-1-butyl-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](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]-1-butyl-5-oxopyrrolidine-3-carboxamide?

The InChIKey is TYJONTNQQYNQAI-RUZOEWKHSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-2-3-10-34-18-21(15-25(34)36)28(38)33-24(14-20-12-22(30)16-23(31)13-20)27(37)26-29(39)35(11-9-32-26)17-19-7-5-4-6-8-19/h4-8,12-13,16,21,24,26-27,32,37H,2-3,9-11,14-15,17-18H2,1H3,(H,33,38)/t21?,24-,26-,27-/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]-1-butyl-5-oxopyrrolidine-3-carboxamide?

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 2.00, 11 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]-1-butyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).