(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

C30H36F4N4O4 — CID 86270968

IUPAC(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CC1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1cc(O)cc(F)c1)C(C)(C)CCO
InChIInChI=1S/C30H36F4N4O4/c1-17(40)29(42)38(15-19-12-35-13-25(19)34)27(30(2,3)6-7-39)28-36-26(23-11-20(31)4-5-24(23)33)16-37(28)14-18-8-21(32)10-22(41)9-18/h4-5,8-11,16-17,19,25,27,35,39-41H,6-7,12-15H2,1-3H3/t17-,19?,25-,27-/m0/s1
InChIKeyISVKHOYLLNBIEX-QNKLAFAHSA-N
MW592.63 g/mol
LogP3.94
Rot. Bonds11

About (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide

(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (PubChem CID 86270968) has the molecular formula C30H36F4N4O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
PubChem CID86270968
Molecular FormulaC30H36F4N4O4
Molecular Weight592.63 g/mol
Exact Mass592.27
IUPAC Name(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CC1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1cc(O)cc(F)c1)C(C)(C)CCO
InChIInChI=1S/C30H36F4N4O4/c1-17(40)29(42)38(15-19-12-35-13-25(19)34)27(30(2,3)6-7-39)28-36-26(23-11-20(31)4-5-24(23)33)16-37(28)14-18-8-21(32)10-22(41)9-18/h4-5,8-11,16-17,19,25,27,35,39-41H,6-7,12-15H2,1-3H3/t17-,19?,25-,27-/m0/s1
InChIKeyISVKHOYLLNBIEX-QNKLAFAHSA-N
XLogP3.94
TPSA110.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide 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

4-[4-(2,5-difluorophenyl)-1-[(3-hydroxyphenyl)methyl]imidazol-2-yl]-4-[(4-fluoropyrrolidin-3-yl)methyl-(2-hydroxypropanoyl)amino]-N,3,3-trimethylbutanamide
CID 123203710
[1-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-1-oxopropan-2-yl] acetate
CID 123961812
(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-N,3,3-trimethylbutanamide
CID 90458347
[2-[[1-[4-(2,5-difluorophenyl)-1-[[3-fluoro-5-(methoxymethoxy)phenyl]methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl] acetate
CID 144716474
(2S)-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]-3-(2,5-dioxopyrrol-1-yl)propanoic acid
CID 144716668
N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-2,2-dimethylbutyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
CID 123481982
N-[[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
CID 123799278
N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[(4-fluoropyrrolidin-3-yl)methyl]-2-hydroxypropanamide
CID 123758149
tert-butyl (3R,4R)-3-[[[(2S)-2-acetyloxypropanoyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90457431
(2S)-3-[3-[(2S)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutoxy]carbonylamino]propanoic acid
CID 90457171
(2R)-2-amino-3-[1-[2-[[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-[(2S)-2-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 90458738
[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl-(2-hydroxyacetyl)amino]-3,3-dimethylbutyl] N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 144716675

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide (CID 86270968) is (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(CC1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1cc(O)cc(F)c1)C(C)(C)CCO.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
The InChIKey is ISVKHOYLLNBIEX-QNKLAFAHSA-N. The full InChI is InChI=1S/C30H36F4N4O4/c1-17(40)29(42)38(15-19-12-35-13-25(19)34)27(30(2,3)6-7-39)28-36-26(23-11-20(31)4-5-24(23)33)16-37(28)14-18-8-21(32)10-22(41)9-18/h4-5,8-11,16-17,19,25,27,35,39-41H,6-7,12-15H2,1-3H3/t17-,19?,25-,27-/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide?
(2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide has a molecular weight of 592.63 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluoro-5-hydroxyphenyl)methyl]imidazol-2-yl]-4-hydroxy-2,2-dimethylbutyl]-N-[[(4R)-4-fluoropyrrolidin-3-yl]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 86270968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).