(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

C120H136Br2ClIN10O24S — CID 158175057

About (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 158175057) has the molecular formula C120H136Br2ClIN10O24S and a molecular weight of 2456.69 g/mol. Its IUPAC name is (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 158175057
• Molecular Formula: C120H136Br2ClIN10O24S
• Molecular Weight: 2456.69 g/mol
• Exact Mass: 2452.65
• IUPAC Name: (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](C)c1ccc(Br)cc1)CC2.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(/C=C/C(C)(C)C)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)c1ccc(Br)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.O=C(NCc1ccc(I)cc1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H30N2O6S.C27H34N2O4.C23H27BrN2O6.C22H24BrClN2O4.C20H21IN2O4/c1-18(19-10-12-21(13-11-19)22-8-5-9-24(16-22)37(2,35)36)29-27(33)25(31)26(32)28(34)30-15-14-20-6-3-4-7-23(20)17-30;1-18(20-11-9-19(10-12-20)13-15-27(2,3)4)28-25(32)23(30)24(31)26(33)29-16-14-21-7-5-6-8-22(21)17-29;1-13(14-4-6-17(24)7-5-14)25-22(29)20(27)21(28)23(30)26-9-8-15-10-18(31-2)19(32-3)11-16(15)12-26;1-13(14-7-9-16(23)10-8-14)25-21(29)19(27)20(28)22(30)26-11-3-6-18(26)15-4-2-5-17(24)12-15;21-16-7-5-13(6-8-16)11-22-19(26)17(24)18(25)20(27)23-10-9-14-3-1-2-4-15(14)12-23/h3-13,16,18,25-26,31-32H,14-15,17H2,1-2H3,(H,29,33);5-13,15,18,23-24,30-31H,14,16-17H2,1-4H3,(H,28,32);4-7,10-11,13,20-21,27-28H,8-9,12H2,1-3H3,(H,25,29);2,4-5,7-10,12-13,18-20,27-28H,3,6,11H2,1H3,(H,25,29);1-8,17-18,24-25H,9-12H2,(H,22,26)/b;15-13+;;;/t18-,25+,26+;18-,23-,24-;13-,20+,21+;13-,18?,19+,20+;17-,18-/m01001/s1
• InChIKey: FXXDMJPDBJUKLH-BFAANZIDSA-N
• XLogP: 12.00
• TPSA: 501.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2456.69
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide (CID 158175057) is (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is COc1cc2c(cc1OC)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H](C)c1ccc(Br)cc1)CC2.C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(/C=C/C(C)(C)C)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)c1ccc(Br)cc1.C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.O=C(NCc1ccc(I)cc1)[C@H](O)[C@@H](O)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is FXXDMJPDBJUKLH-BFAANZIDSA-N. The full InChI is InChI=1S/C28H30N2O6S.C27H34N2O4.C23H27BrN2O6.C22H24BrClN2O4.C20H21IN2O4/c1-18(19-10-12-21(13-11-19)22-8-5-9-24(16-22)37(2,35)36)29-27(33)25(31)26(32)28(34)30-15-14-20-6-3-4-7-23(20)17-30;1-18(20-11-9-19(10-12-20)13-15-27(2,3)4)28-25(32)23(30)24(31)26(33)29-16-14-21-7-5-6-8-22(21)17-29;1-13(14-4-6-17(24)7-5-14)25-22(29)20(27)21(28)23(30)26-9-8-15-10-18(31-2)19(32-3)11-16(15)12-26;1-13(14-7-9-16(23)10-8-14)25-21(29)19(27)20(28)22(30)26-11-3-6-18(26)15-4-2-5-17(24)12-15;21-16-7-5-13(6-8-16)11-22-19(26)17(24)18(25)20(27)23-10-9-14-3-1-2-4-15(14)12-23/h3-13,16,18,25-26,31-32H,14-15,17H2,1-2H3,(H,29,33);5-13,15,18,23-24,30-31H,14,16-17H2,1-4H3,(H,28,32);4-7,10-11,13,20-21,27-28H,8-9,12H2,1-3H3,(H,25,29);2,4-5,7-10,12-13,18-20,27-28H,3,6,11H2,1H3,(H,25,29);1-8,17-18,24-25H,9-12H2,(H,22,26)/b;15-13+;;;/t18-,25+,26+;18-,23-,24-;13-,20+,21+;13-,18?,19+,20+;17-,18-/m01001/s1.

What are the key properties of (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 2456.69 g/mol, XLogP of 12.00, 31 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(4-iodophenyl)methyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1S)-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]-4-oxobutanamide;(2R,3R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(1R)-1-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]ethyl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 158175057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).