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

C31H40F2N4O4 — CID 44586409

IUPAC(4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIInChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
InChIKeyAOQDELDVXVGZSZ-GQTPQPSSSA-N
MW570.68 g/mol
LogP2.64
Rot. Bonds12

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

(4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 44586409) has the molecular formula C31H40F2N4O4 and a molecular weight of 570.68 g/mol. Its IUPAC name is (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID44586409
Molecular FormulaC31H40F2N4O4
Molecular Weight570.68 g/mol
Exact Mass570.30
IUPAC Name(4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIInChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1
InChIKeyAOQDELDVXVGZSZ-GQTPQPSSSA-N
XLogP2.64
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide (CID 44586409) is (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-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)[C@@H](CC)C1=O.
What is the InChIKey of (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AOQDELDVXVGZSZ-GQTPQPSSSA-N. The full InChI is InChI=1S/C31H40F2N4O4/c1-3-5-12-36-19-25(24(4-2)30(36)40)29(39)35-26(16-21-14-22(32)17-23(33)15-21)28(38)27-31(41)37(13-11-34-27)18-20-9-7-6-8-10-20/h6-10,14-15,17,24-28,34,38H,3-5,11-13,16,18-19H2,1-2H3,(H,35,39)/t24-,25?,26+,27+,28+/m1/s1.
What are the key properties of (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
(4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 570.68 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44586409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).