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

C30H38F2N4O4 — CID 44586453

IUPAC(4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-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]2NCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIInChI=1S/C30H38F2N4O4/c1-3-5-11-35-17-24(23(4-2)29(35)39)28(38)34-25(14-20-12-21(31)15-22(32)13-20)27(37)26-30(40)36(18-33-26)16-19-9-7-6-8-10-19/h6-10,12-13,15,23-27,33,37H,3-5,11,14,16-18H2,1-2H3,(H,34,38)/t23-,24?,25+,26+,27+/m1/s1
InChIKeyOWICHBITKWEVMT-UROOZZFMSA-N
MW556.65 g/mol
LogP2.60
Rot. Bonds12

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

(4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 44586453) has the molecular formula C30H38F2N4O4 and a molecular weight of 556.65 g/mol. Its IUPAC name is (4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-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-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID44586453
Molecular FormulaC30H38F2N4O4
Molecular Weight556.65 g/mol
Exact Mass556.29
IUPAC Name(4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-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]2NCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIInChI=1S/C30H38F2N4O4/c1-3-5-11-35-17-24(23(4-2)29(35)39)28(38)34-25(14-20-12-21(31)15-22(32)13-20)27(37)26-30(40)36(18-33-26)16-19-9-7-6-8-10-19/h6-10,12-13,15,23-27,33,37H,3-5,11,14,16-18H2,1-2H3,(H,34,38)/t23-,24?,25+,26+,27+/m1/s1
InChIKeyOWICHBITKWEVMT-UROOZZFMSA-N
XLogP2.60
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 70328248
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11620694
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168020
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586534
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
[(1R,2S)-1-[(4S)-1-benzyl-2,2-dibutyl-5-oxoimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68981933
2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride
CID 57487573
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 159080345
N-[(1R,2S)-1-[(2R,4R)-4-butoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 70337628
N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 71084317
N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenylmethoxypiperidin-2-yl)propan-2-yl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 143002691

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-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-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide (CID 44586453) is (4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-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-[(4S)-1-benzyl-5-oxoimidazolidin-4-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-[(4S)-1-benzyl-5-oxoimidazolidin-4-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]2NCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O.
What is the InChIKey of (4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OWICHBITKWEVMT-UROOZZFMSA-N. The full InChI is InChI=1S/C30H38F2N4O4/c1-3-5-11-35-17-24(23(4-2)29(35)39)28(38)34-25(14-20-12-21(31)15-22(32)13-20)27(37)26-30(40)36(18-33-26)16-19-9-7-6-8-10-19/h6-10,12-13,15,23-27,33,37H,3-5,11,14,16-18H2,1-2H3,(H,34,38)/t23-,24?,25+,26+,27+/m1/s1.
What are the key properties of (4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide?
(4R)-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 2.60, 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-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-butyl-4-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44586453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).