(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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide

C103H113Br3ClI2N11O20 — CID 162237382

About (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide

(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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide (PubChem CID 162237382) has the molecular formula C103H113Br3ClI2N11O20 and a molecular weight of 2354.07 g/mol. Its IUPAC name is (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide
• PubChem CID: 162237382
• Molecular Formula: C103H113Br3ClI2N11O20
• Molecular Weight: 2354.07 g/mol
• Exact Mass: 2349.35
• IUPAC Name: (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide
• SMILES: C[C@@H](NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(I)cc1.C[C@H](NC(=O)C(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)N(C)CCc1ccncc1)c1ccc(Br)cc1.O=C(NCc1cccc(Br)c1)C(O)C(O)C(=O)N1CCc2ccccc2C1.O=C(NCc1cccc(I)c1)C(O)C(O)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C22H24BrClN2O4.C21H23IN2O4.C20H24BrN3O4.C20H21BrN2O4.C20H21IN2O4/c1-13(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;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;1-13(15-3-5-16(21)6-4-15)23-19(27)17(25)18(26)20(28)24(2)12-9-14-7-10-22-11-8-14;2*21-16-7-3-4-13(10-16)11-22-19(26)17(24)18(25)20(27)23-9-8-14-5-1-2-6-15(14)12-23/h2,4-5,7-10,12-13,18-20,27-28H,3,6,11H2,1H3,(H,25,29);2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27);3-8,10-11,13,17-18,25-26H,9,12H2,1-2H3,(H,23,27);2*1-7,10,17-18,24-25H,8-9,11-12H2,(H,22,26)/t13-,18?,19?,20+;13-,18?,19?;13-,17+,18+;;/m010../s1
• InChIKey: ZWFYYBKUGNBTSH-FNYKNNNSSA-N
• XLogP: 9.17
• TPSA: 462.24 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.07
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide?

The IUPAC name of (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide (CID 162237382) is (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide.

What is the SMILES notation for (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide?

The canonical SMILES for (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide is C[C@@H](NC(=O)C(O)C(O)C(=O)N1CCc2ccccc2C1)c1ccc(I)cc1.C[C@H](NC(=O)C(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)N(C)CCc1ccncc1)c1ccc(Br)cc1.O=C(NCc1cccc(Br)c1)C(O)C(O)C(=O)N1CCc2ccccc2C1.O=C(NCc1cccc(I)c1)C(O)C(O)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide?

The InChIKey is ZWFYYBKUGNBTSH-FNYKNNNSSA-N. The full InChI is InChI=1S/C22H24BrClN2O4.C21H23IN2O4.C20H24BrN3O4.C20H21BrN2O4.C20H21IN2O4/c1-13(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;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;1-13(15-3-5-16(21)6-4-15)23-19(27)17(25)18(26)20(28)24(2)12-9-14-7-10-22-11-8-14;2*21-16-7-3-4-13(10-16)11-22-19(26)17(24)18(25)20(27)23-9-8-14-5-1-2-6-15(14)12-23/h2,4-5,7-10,12-13,18-20,27-28H,3,6,11H2,1H3,(H,25,29);2-9,13,18-19,25-26H,10-12H2,1H3,(H,23,27);3-8,10-11,13,17-18,25-26H,9,12H2,1-2H3,(H,23,27);2*1-7,10,17-18,24-25H,8-9,11-12H2,(H,22,26)/t13-,18?,19?,20+;13-,18?,19?;13-,17+,18+;;/m010../s1.

What are the key properties of (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide?

(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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide has a molecular weight of 2354.07 g/mol, XLogP of 9.17, 29 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-2,3-dihydroxy-N'-methyl-N'-(2-pyridin-4-ylethyl)butanediamide;N-[(3-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(1R)-1-(4-iodophenyl)ethyl]-4-oxobutanamide;4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[(3-iodophenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 162237382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).