(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide

C52H58F2N4O5 — CID 69193948

IUPAC(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C52H58F2N4O5/c1-4-35(2)52(56-36(3)59)27-28-57(51(52)62)46(26-25-37-17-9-5-10-18-37)50(61)55-45(31-38-29-41(53)32-42(54)30-38)49(60)47-33-44(63-43-23-15-8-16-24-43)34-58(47)48(39-19-11-6-12-20-39)40-21-13-7-14-22-40/h5-24,29-30,32,35,44-49,60H,4,25-28,31,33-34H2,1-3H3,(H,55,61)(H,56,59)/t35-,44+,45+,46+,47-,49+,52+/m1/s1
InChIKeyAUJJYTFMULKKQP-FPKQWASJSA-N
MW857.06 g/mol
LogP7.82
Rot. Bonds18

About (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (PubChem CID 69193948) has the molecular formula C52H58F2N4O5 and a molecular weight of 857.06 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
PubChem CID69193948
Molecular FormulaC52H58F2N4O5
Molecular Weight857.06 g/mol
Exact Mass856.44
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
SMILESCC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C52H58F2N4O5/c1-4-35(2)52(56-36(3)59)27-28-57(51(52)62)46(26-25-37-17-9-5-10-18-37)50(61)55-45(31-38-29-41(53)32-42(54)30-38)49(60)47-33-44(63-43-23-15-8-16-24-43)34-58(47)48(39-19-11-6-12-20-39)40-21-13-7-14-22-40/h5-24,29-30,32,35,44-49,60H,4,25-28,31,33-34H2,1-3H3,(H,55,61)(H,56,59)/t35-,44+,45+,46+,47-,49+,52+/m1/s1
InChIKeyAUJJYTFMULKKQP-FPKQWASJSA-N
XLogP7.82
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.06
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-3-{[(2r)-2-(Methoxymethyl)pyrrolidin-1-Yl]carbonyl}-5-Methylbenzamide
CID 11578047
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-2-[(2r,4r)-4-Phenoxypyrrolidin-2-Yl]ethyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11614083
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 44629527
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 9917907
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11621924
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11679203
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2R,4R)-4-[(4-fluorophenyl)methoxy]pyrrolidin-2-yl]-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 11679286
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
CID 24997668
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 57397484
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-1-ium-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44629526
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 57391072
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 57393961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide (CID 69193948) is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide is CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H](Oc3ccccc3)CN2C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
The InChIKey is AUJJYTFMULKKQP-FPKQWASJSA-N. The full InChI is InChI=1S/C52H58F2N4O5/c1-4-35(2)52(56-36(3)59)27-28-57(51(52)62)46(26-25-37-17-9-5-10-18-37)50(61)55-45(31-38-29-41(53)32-42(54)30-38)49(60)47-33-44(63-43-23-15-8-16-24-43)34-58(47)48(39-19-11-6-12-20-39)40-21-13-7-14-22-40/h5-24,29-30,32,35,44-49,60H,4,25-28,31,33-34H2,1-3H3,(H,55,61)(H,56,59)/t35-,44+,45+,46+,47-,49+,52+/m1/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide has a molecular weight of 857.06 g/mol, XLogP of 7.82, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4S)-1-benzhydryl-4-phenoxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 69193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).