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

C30H34F2N4O4 — CID 90457595

IUPAC(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-3-yl)methyl]propanamide
SMILESC[C@H](O)C(=O)N(CC1CNC(=O)C1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C30H34F2N4O4/c1-19(37)30(39)36(17-21-13-27(38)33-15-21)28(22-9-11-40-12-10-22)29-34-26(24-14-23(31)7-8-25(24)32)18-35(29)16-20-5-3-2-4-6-20/h2-8,14,18-19,21-22,28,37H,9-13,15-17H2,1H3,(H,33,38)/t19-,21?,28+/m0/s1
InChIKeyKFMUQRWLPKFNMR-IXCKPIQLSA-N
MW552.62 g/mol
LogP3.69
Rot. Bonds9

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

(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-3-yl)methyl]propanamide (PubChem CID 90457595) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 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-oxopyrrolidin-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-oxopyrrolidin-3-yl)methyl]propanamide
PubChem CID90457595
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Name(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-3-yl)methyl]propanamide
SMILESC[C@H](O)C(=O)N(CC1CNC(=O)C1)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C30H34F2N4O4/c1-19(37)30(39)36(17-21-13-27(38)33-15-21)28(22-9-11-40-12-10-22)29-34-26(24-14-23(31)7-8-25(24)32)18-35(29)16-20-5-3-2-4-6-20/h2-8,14,18-19,21-22,28,37H,9-13,15-17H2,1H3,(H,33,38)/t19-,21?,28+/m0/s1
InChIKeyKFMUQRWLPKFNMR-IXCKPIQLSA-N
XLogP3.69
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-3-yl)methyl]propanamide (CID 90457595) is (2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-3-yl)methyl]propanamide is C[C@H](O)C(=O)N(CC1CNC(=O)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-oxopyrrolidin-3-yl)methyl]propanamide?
The InChIKey is KFMUQRWLPKFNMR-IXCKPIQLSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-19(37)30(39)36(17-21-13-27(38)33-15-21)28(22-9-11-40-12-10-22)29-34-26(24-14-23(31)7-8-25(24)32)18-35(29)16-20-5-3-2-4-6-20/h2-8,14,18-19,21-22,28,37H,9-13,15-17H2,1H3,(H,33,38)/t19-,21?,28+/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-oxopyrrolidin-3-yl)methyl]propanamide?
(2S)-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-2-hydroxy-N-[(5-oxopyrrolidin-3-yl)methyl]propanamide has a molecular weight of 552.62 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxopyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 90457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).