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

C28H34F2N4O5 — CID 44586456

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIInChI=1S/C28H34F2N4O5/c1-39-10-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(8-7-31-25)16-18-5-3-2-4-6-18/h2-6,11-12,15,20,23,25-26,31,36H,7-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
InChIKeyWPKKFQFIRDGIQH-NLFSCDDMSA-N
MW544.60 g/mol
LogP0.85
Rot. Bonds11

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

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 44586456) has the molecular formula C28H34F2N4O5 and a molecular weight of 544.60 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]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID44586456
Molecular FormulaC28H34F2N4O5
Molecular Weight544.60 g/mol
Exact Mass544.25
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIInChI=1S/C28H34F2N4O5/c1-39-10-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(8-7-31-25)16-18-5-3-2-4-6-18/h2-6,11-12,15,20,23,25-26,31,36H,7-10,13-14,16-17H2,1H3,(H,32,37)/t20?,23-,25-,26-/m0/s1
InChIKeyWPKKFQFIRDGIQH-NLFSCDDMSA-N
XLogP0.85
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-(2-methoxyethyl)-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-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide (CID 44586456) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is COCCN1CC(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-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WPKKFQFIRDGIQH-NLFSCDDMSA-N. The full InChI is InChI=1S/C28H34F2N4O5/c1-39-10-9-33-17-20(14-24(33)35)27(37)32-23(13-19-11-21(29)15-22(30)12-19)26(36)25-28(38)34(8-7-31-25)16-18-5-3-2-4-6-18/h2-6,11-12,15,20,23,25-26,31,36H,7-10,13-14,16-17H2,1H3,(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]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 0.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44586456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).