(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide

C38H42F2N4O5 — CID 90457744

IUPAC(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide
SMILESC[C@H](O)C(=O)N(CC1CC(=O)N(COCc2ccccc2)C1)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C38H42F2N4O5/c1-26(45)38(47)44(22-29-18-35(46)43(21-29)25-49-24-28-10-6-3-7-11-28)36(30-14-16-48-17-15-30)37-41-34(32-19-31(39)12-13-33(32)40)23-42(37)20-27-8-4-2-5-9-27/h2-13,19,23,26,29-30,36,45H,14-18,20-22,24-25H2,1H3/t26-,29?,36?/m0/s1
InChIKeyWUFACMBOYAWPFS-IDJSCRBRSA-N
MW672.77 g/mol
LogP5.58
Rot. Bonds13

About (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide

(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide (PubChem CID 90457744) has the molecular formula C38H42F2N4O5 and a molecular weight of 672.77 g/mol. Its IUPAC name is (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide
PubChem CID90457744
Molecular FormulaC38H42F2N4O5
Molecular Weight672.77 g/mol
Exact Mass672.31
IUPAC Name(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide
SMILESC[C@H](O)C(=O)N(CC1CC(=O)N(COCc2ccccc2)C1)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C38H42F2N4O5/c1-26(45)38(47)44(22-29-18-35(46)43(21-29)25-49-24-28-10-6-3-7-11-28)36(30-14-16-48-17-15-30)37-41-34(32-19-31(39)12-13-33(32)40)23-42(37)20-27-8-4-2-5-9-27/h2-13,19,23,26,29-30,36,45H,14-18,20-22,24-25H2,1H3/t26-,29?,36?/m0/s1
InChIKeyWUFACMBOYAWPFS-IDJSCRBRSA-N
XLogP5.58
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide 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

benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate
CID 59518829
benzyl N-[(2S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]carbamate
CID 59518855
4-[4-(3,4-Difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid
CID 67264855
4-[1-[2-(Benzyloxycarbonyl-methyl-amino)-ethyl]-4-(3,4-difluoro-phenyl)-1H-imidazol-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67264982
4-[1-(1-Benzyloxycarbonyl-pyrrolidin-2-ylmethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67265095
Tert-butyl 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylate
CID 68159605
Tert-butyl 4-[4-(3,4-difluorophenyl)-1-(2-oxo-2-phenylmethoxy-1-pyrrolidin-2-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 68159608
[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate
CID 86271265
benzyl N-[(2R)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-hydroxypropyl]-N-hydroxycarbamate
CID 87193235
(2S)-2-[(3S)-3-[carbonofluoridoyl(phenylmethoxycarbonyl)amino]pyrrolidin-1-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 88027181
Benzyl 4-(1-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)-4-(4-fluoro-3-(trifluoromethyl)phenyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 89442661
4-[1-(1-tert-butoxycarbonyl-pyrrolidin-2-ylmethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]-piperidine-1-carboxylic acid benzyl ester
CID 89442782

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide (CID 90457744) is (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide is C[C@H](O)C(=O)N(CC1CC(=O)N(COCc2ccccc2)C1)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is WUFACMBOYAWPFS-IDJSCRBRSA-N. The full InChI is InChI=1S/C38H42F2N4O5/c1-26(45)38(47)44(22-29-18-35(46)43(21-29)25-49-24-28-10-6-3-7-11-28)36(30-14-16-48-17-15-30)37-41-34(32-19-31(39)12-13-33(32)40)23-42(37)20-27-8-4-2-5-9-27/h2-13,19,23,26,29-30,36,45H,14-18,20-22,24-25H2,1H3/t26-,29?,36?/m0/s1.
What are the key properties of (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide?
(2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 672.77 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[[5-oxo-1-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 90457744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).