(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate

C110H136BrCl2F5N14O22 — CID 157091759

About (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate

(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate (PubChem CID 157091759) has the molecular formula C110H136BrCl2F5N14O22 and a molecular weight of 2252.17 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate
• PubChem CID: 157091759
• Molecular Formula: C110H136BrCl2F5N14O22
• Molecular Weight: 2252.17 g/mol
• Exact Mass: 2248.84
• IUPAC Name: (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate
• SMILES: CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1.COC(=O)C(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1)c1ccccc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1.O=C(NCCc1cccc(Cl)c1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccc(F)cc2)CC1.O=C(NCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C23H34FN3O4.C22H23ClF3N3O4.C22H25ClFN3O4.C22H31N3O6.C21H23BrN2O4/c1-23(2,14-16-7-9-17(24)10-8-16)25-21(30)19(28)20(29)22(31)27-13-5-6-18(27)15-26-11-3-4-12-26;23-16-2-1-3-17(12-16)28-8-10-29(11-9-28)21(33)19(31)18(30)20(32)27-13-14-4-6-15(7-5-14)22(24,25)26;23-16-3-1-2-15(14-16)8-9-25-21(30)19(28)20(29)22(31)27-12-10-26(11-13-27)18-6-4-17(24)5-7-18;1-31-22(30)17(15-8-3-2-4-9-15)23-20(28)18(26)19(27)21(29)25-13-7-10-16(25)14-24-11-5-6-12-24;1-13(14-6-8-17(22)9-7-14)23-20(27)18(25)19(26)21(28)24-11-10-15-4-2-3-5-16(15)12-24/h7-10,18-20,28-29H,3-6,11-15H2,1-2H3,(H,25,30);1-7,12,18-19,30-31H,8-11,13H2,(H,27,32);1-7,14,19-20,28-29H,8-13H2,(H,25,30);2-4,8-9,16-19,26-27H,5-7,10-14H2,1H3,(H,23,28);2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27)/t18-,19+,20+;18-,19-;19-,20-;16-,17?,18+,19+;13-,18+,19+/m01100/s1
• InChIKey: AESZWUMWISCYLY-PCOZDWMWSA-N
• XLogP: 6.08
• TPSA: 488.61 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2252.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate?

The IUPAC name of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate (CID 157091759) is (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate.

What is the SMILES notation for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate?

The canonical SMILES for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate is CC(C)(Cc1ccc(F)cc1)NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1.COC(=O)C(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@H]1CN1CCCC1)c1ccccc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1.O=C(NCCc1cccc(Cl)c1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccc(F)cc2)CC1.O=C(NCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate?

The InChIKey is AESZWUMWISCYLY-PCOZDWMWSA-N. The full InChI is InChI=1S/C23H34FN3O4.C22H23ClF3N3O4.C22H25ClFN3O4.C22H31N3O6.C21H23BrN2O4/c1-23(2,14-16-7-9-17(24)10-8-16)25-21(30)19(28)20(29)22(31)27-13-5-6-18(27)15-26-11-3-4-12-26;23-16-2-1-3-17(12-16)28-8-10-29(11-9-28)21(33)19(31)18(30)20(32)27-13-14-4-6-15(7-5-14)22(24,25)26;23-16-3-1-2-15(14-16)8-9-25-21(30)19(28)20(29)22(31)27-12-10-26(11-13-27)18-6-4-17(24)5-7-18;1-31-22(30)17(15-8-3-2-4-9-15)23-20(28)18(26)19(27)21(29)25-13-7-10-16(25)14-24-11-5-6-12-24;1-13(14-6-8-17(22)9-7-14)23-20(27)18(25)19(26)21(28)24-11-10-15-4-2-3-5-16(15)12-24/h7-10,18-20,28-29H,3-6,11-15H2,1-2H3,(H,25,30);1-7,12,18-19,30-31H,8-11,13H2,(H,27,32);1-7,14,19-20,28-29H,8-13H2,(H,25,30);2-4,8-9,16-19,26-27H,5-7,10-14H2,1H3,(H,23,28);2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27)/t18-,19+,20+;18-,19-;19-,20-;16-,17?,18+,19+;13-,18+,19+/m01100/s1.

What are the key properties of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate?

(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate has a molecular weight of 2252.17 g/mol, XLogP of 6.08, 34 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-(3-chlorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[4-(3-chlorophenyl)piperazin-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide;(2R,3R)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanamide;methyl 2-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]butanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 157091759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).