(2S)-N-[(R)-[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 90457745

IUPAC(2S)-N-[(R)-[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@@H](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-YRYHETOASA-N
MW672.77 g/mol
LogP5.58
Rot. Bonds13

About (2S)-N-[(R)-[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-[(R)-[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 90457745) has the molecular formula C38H42F2N4O5 and a molecular weight of 672.77 g/mol. Its IUPAC name is (2S)-N-[(R)-[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-[(R)-[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 CID90457745
Molecular FormulaC38H42F2N4O5
Molecular Weight672.77 g/mol
Exact Mass672.31
IUPAC Name(2S)-N-[(R)-[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@@H](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-YRYHETOASA-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-[(R)-[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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(R)-[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-[(R)-[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 90457745) is (2S)-N-[(R)-[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-[(R)-[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-[(R)-[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@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of (2S)-N-[(R)-[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-YRYHETOASA-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-[(R)-[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-[(R)-[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-[(R)-[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 90457745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).