2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide

C43H48F3N5O5 — CID 44428551

IUPAC(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](C1=CC(=CC=C1)C(F)(F)F)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7
InChIInChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
InChIKeyZPKHVQNRKMCYGL-AFAPVMNMSA-N
MW771.90 g/mol
LogP6.00
Rot. Bonds11

About 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide

2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide (PubChem CID 44428551) has the molecular formula C43H48F3N5O5 and a molecular weight of 771.90 g/mol. Its IUPAC name is (2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide
PubChem CID44428551
Molecular FormulaC43H48F3N5O5
Molecular Weight771.90 g/mol
Exact Mass771.36
IUPAC Name(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
SMILESC[C@H](C1=CC(=CC=C1)C(F)(F)F)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7
InChIInChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1
InChIKeyZPKHVQNRKMCYGL-AFAPVMNMSA-N
XLogP6.00
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity1400

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.90
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide with MolForge

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Related Compounds

Srx-246
CID 44428550
Srx-251
CID 11686429
(S)-N-(3-(trifluoromethyl)benzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428516
(S)-N-(3-(trifluoromethyl)benzyl)-5-(4-(cyclohexylmethyl)piperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428518
(S)-N-(2-fluoro-3-(trifluoromethyl)benzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428537
(S)-N-(2-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428540
(S)-N-(3-fluoro-5-(trifluoromethyl)benzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428541
(S)-N-(3,5-difluorobenzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428543
(S)-N-(2-(trifluoromethyl)benzyl)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)pentanamide
CID 44428544
(2R)-2-[(2R,3S)-2-[(E)-2-(3-fluorophenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-N-[(1R)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 57391220
(2R)-2-[(2R,3S)-2-[(E)-2-(3-methylphenyl)ethenyl]-4-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]azetidin-1-yl]-4-oxo-N-[(1R)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 57394727
(2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[(1S)-1-phenylethyl]-4-(4-piperidin-1-ylpiperidin-1-yl)butanamide
CID 162671049

Frequently Asked Questions

What is the IUPAC name of 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide?
The IUPAC name of 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide (CID 44428551) is (2R)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-4-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide?
The canonical SMILES for 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide is C[C@H](C1=CC(=CC=C1)C(F)(F)F)NC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@@H]([C@@H](C4=O)N5[C@H](COC5=O)C6=CC=CC=C6)/C=C/C7=CC=CC=C7.
What is the InChIKey of 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide?
The InChIKey is ZPKHVQNRKMCYGL-AFAPVMNMSA-N. The full InChI is InChI=1S/C43H48F3N5O5/c1-29(32-16-11-17-33(26-32)43(44,45)46)47-40(53)36(27-38(52)49-24-20-34(21-25-49)48-22-9-4-10-23-48)50-35(19-18-30-12-5-2-6-13-30)39(41(50)54)51-37(28-56-42(51)55)31-14-7-3-8-15-31/h2-3,5-8,11-19,26,29,34-37,39H,4,9-10,20-25,27-28H2,1H3,(H,47,53)/b19-18+/t29-,35-,36-,37-,39+/m1/s1.
What are the key properties of 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide?
2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide has a molecular weight of 771.90 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2(R)-[[4-(piperidin-1-yl)piperidin-1-yl]carbonylmethyl]-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-[(R)-alpha-methyl-3-trifluoromethylbenzyl]amide is sourced from PubChem (CID 44428551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).