(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide

C131H171Cl4N21O31 — CID 160859374

About (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide

(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide (PubChem CID 160859374) has the molecular formula C131H171Cl4N21O31 and a molecular weight of 2677.74 g/mol. Its IUPAC name is (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide
• PubChem CID: 160859374
• Molecular Formula: C131H171Cl4N21O31
• Molecular Weight: 2677.74 g/mol
• Exact Mass: 2674.12
• IUPAC Name: (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide
• SMILES: CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)c1ccc(-c2ccc3ccccc3c2)cc1.CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)c1ccccc1C#Cc1ccccc1.CN(C)CCCOc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc1.CN(C)CCOc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc1.CN1CCN(c2ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc2)CC1.O=C(NCCCCl)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-c2ccn[nH]2)cc1.O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
• InChI: InChI=1S/C23H24N2O4.C21H22N2O4.C18H27ClN4O4.C18H28ClN3O5.C18H25N3O5.C17H26ClN3O5.C16H19ClN4O4/c1-24(2)22(28)20(26)21(27)23(29)25(3)19-12-10-16(11-13-19)18-9-8-15-6-4-5-7-17(15)14-18;1-22(2)20(26)18(24)19(25)21(27)23(3)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15;1-22-9-11-23(12-10-22)14-5-3-13(4-6-14)21-18(27)16(25)15(24)17(26)20-8-2-7-19;1-22(2)11-4-12-27-14-7-5-13(6-8-14)21-18(26)16(24)15(23)17(25)20-10-3-9-19;22-15(16(23)18(25)21-7-1-2-8-21)17(24)19-13-3-5-14(6-4-13)20-9-11-26-12-10-20;1-21(2)10-11-26-13-6-4-12(5-7-13)20-17(25)15(23)14(22)16(24)19-9-3-8-18;17-7-1-8-18-15(24)13(22)14(23)16(25)20-11-4-2-10(3-5-11)12-6-9-19-21-12/h4-14,20-21,26-27H,1-3H3;4-12,18-19,24-25H,1-3H3;3-6,15-16,24-25H,2,7-12H2,1H3,(H,20,26)(H,21,27);5-8,15-16,23-24H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,26);3-6,15-16,22-23H,1-2,7-12H2,(H,19,24);4-7,14-15,22-23H,3,8-11H2,1-2H3,(H,19,24)(H,20,25);2-6,9,13-14,22-23H,1,7-8H2,(H,18,24)(H,19,21)(H,20,25)/t20-,21-;18-,19-;3*15-,16-;14-,15-;13-,14-/m1111111/s1
• InChIKey: SKGWRERWYJUWCX-PPGZQKCNSA-N
• XLogP: 3.73
• TPSA: 719.24 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 37
• Rotatable Bonds: 53
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2677.74
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide?

The IUPAC name of (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide (CID 160859374) is (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide.

What is the SMILES notation for (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide?

The canonical SMILES for (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide is CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)c1ccc(-c2ccc3ccccc3c2)cc1.CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)c1ccccc1C#Cc1ccccc1.CN(C)CCCOc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc1.CN(C)CCOc1ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc1.CN1CCN(c2ccc(NC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCl)cc2)CC1.O=C(NCCCCl)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-c2ccn[nH]2)cc1.O=C(Nc1ccc(N2CCOCC2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.

What is the InChIKey of (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide?

The InChIKey is SKGWRERWYJUWCX-PPGZQKCNSA-N. The full InChI is InChI=1S/C23H24N2O4.C21H22N2O4.C18H27ClN4O4.C18H28ClN3O5.C18H25N3O5.C17H26ClN3O5.C16H19ClN4O4/c1-24(2)22(28)20(26)21(27)23(29)25(3)19-12-10-16(11-13-19)18-9-8-15-6-4-5-7-17(15)14-18;1-22(2)20(26)18(24)19(25)21(27)23(3)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15;1-22-9-11-23(12-10-22)14-5-3-13(4-6-14)21-18(27)16(25)15(24)17(26)20-8-2-7-19;1-22(2)11-4-12-27-14-7-5-13(6-8-14)21-18(26)16(24)15(23)17(25)20-10-3-9-19;22-15(16(23)18(25)21-7-1-2-8-21)17(24)19-13-3-5-14(6-4-13)20-9-11-26-12-10-20;1-21(2)10-11-26-13-6-4-12(5-7-13)20-17(25)15(23)14(22)16(24)19-9-3-8-18;17-7-1-8-18-15(24)13(22)14(23)16(25)20-11-4-2-10(3-5-11)12-6-9-19-21-12/h4-14,20-21,26-27H,1-3H3;4-12,18-19,24-25H,1-3H3;3-6,15-16,24-25H,2,7-12H2,1H3,(H,20,26)(H,21,27);5-8,15-16,23-24H,3-4,9-12H2,1-2H3,(H,20,25)(H,21,26);3-6,15-16,22-23H,1-2,7-12H2,(H,19,24);4-7,14-15,22-23H,3,8-11H2,1-2H3,(H,19,24)(H,20,25);2-6,9,13-14,22-23H,1,7-8H2,(H,18,24)(H,19,21)(H,20,25)/t20-,21-;18-,19-;3*15-,16-;14-,15-;13-,14-/m1111111/s1.

What are the key properties of (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide?

(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide has a molecular weight of 2677.74 g/mol, XLogP of 3.73, 53 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-2,3-dihydroxy-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-N-(3-chloropropyl)-N'-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxybutanediamide;(2R,3R)-2,3-dihydroxy-N-(4-morpholin-4-ylphenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-(4-naphthalen-2-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N,N,N'-trimethyl-N'-[2-(2-phenylethynyl)phenyl]butanediamide is sourced from PubChem (CID 160859374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).