(2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide

C114H147N25O30 — CID 160659017

About (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide

(2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide (PubChem CID 160659017) has the molecular formula C114H147N25O30 and a molecular weight of 2347.57 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide
• PubChem CID: 160659017
• Molecular Formula: C114H147N25O30
• Molecular Weight: 2347.57 g/mol
• Exact Mass: 2346.07
• IUPAC Name: (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide
• SMILES: CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-c2ccn[nH]2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-n2cccn2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(OCCCN(C)C)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(OCCN(C)C)cc1
• InChI: InChI=1S/C20H20N2O4.C19H23N5O4.C16H24N4O4.C16H25N3O5.C15H23N3O5.2C14H16N4O4/c1-22(2)20(26)18(24)17(23)19(25)21-16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14;1-20-18(27)15(25)16(26)19(28)24-11-9-23(10-12-24)14-5-3-13(4-6-14)17-21-7-2-8-22-17;1-17-15(23)13(21)14(22)16(24)18-11-3-5-12(6-4-11)20-9-7-19(2)8-10-20;1-17-15(22)13(20)14(21)16(23)18-11-5-7-12(8-6-11)24-10-4-9-19(2)3;1-16-14(21)12(19)13(20)15(22)17-10-4-6-11(7-5-10)23-9-8-18(2)3;1-15-13(21)11(19)12(20)14(22)17-9-3-5-10(6-4-9)18-8-2-7-16-18;1-15-13(21)11(19)12(20)14(22)17-9-4-2-8(3-5-9)10-6-7-16-18-10/h3-7,10-13,17-18,23-24H,1-2H3,(H,21,25);2-8,15-16,25-26H,9-12H2,1H3,(H,20,27);3-6,13-14,21-22H,7-10H2,1-2H3,(H,17,23)(H,18,24);5-8,13-14,20-21H,4,9-10H2,1-3H3,(H,17,22)(H,18,23);4-7,12-13,19-20H,8-9H2,1-3H3,(H,16,21)(H,17,22);2-8,11-12,19-20H,1H3,(H,15,21)(H,17,22);2-7,11-12,19-20H,1H3,(H,15,21)(H,16,18)(H,17,22)/t17-,18-;15-,16-;2*13-,14-;12-,13-;2*11-,12-/m1111111/s1
• InChIKey: RLKQVCGXCAUZEH-UECJTXPDSA-N
• XLogP: -3.84
• TPSA: 779.98 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.57
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	40

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide?

The IUPAC name of (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide (CID 160659017) is (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide is CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(C#Cc2ccccc2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-c2ccn[nH]2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(-n2cccn2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(OCCCN(C)C)cc1.CNC(=O)[C@H](O)[C@@H](O)C(=O)Nc1ccc(OCCN(C)C)cc1.

What is the InChIKey of (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide?

The InChIKey is RLKQVCGXCAUZEH-UECJTXPDSA-N. The full InChI is InChI=1S/C20H20N2O4.C19H23N5O4.C16H24N4O4.C16H25N3O5.C15H23N3O5.2C14H16N4O4/c1-22(2)20(26)18(24)17(23)19(25)21-16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14;1-20-18(27)15(25)16(26)19(28)24-11-9-23(10-12-24)14-5-3-13(4-6-14)17-21-7-2-8-22-17;1-17-15(23)13(21)14(22)16(24)18-11-3-5-12(6-4-11)20-9-7-19(2)8-10-20;1-17-15(22)13(20)14(21)16(23)18-11-5-7-12(8-6-11)24-10-4-9-19(2)3;1-16-14(21)12(19)13(20)15(22)17-10-4-6-11(7-5-10)23-9-8-18(2)3;1-15-13(21)11(19)12(20)14(22)17-9-3-5-10(6-4-9)18-8-2-7-16-18;1-15-13(21)11(19)12(20)14(22)17-9-4-2-8(3-5-9)10-6-7-16-18-10/h3-7,10-13,17-18,23-24H,1-2H3,(H,21,25);2-8,15-16,25-26H,9-12H2,1H3,(H,20,27);3-6,13-14,21-22H,7-10H2,1-2H3,(H,17,23)(H,18,24);5-8,13-14,20-21H,4,9-10H2,1-3H3,(H,17,22)(H,18,23);4-7,12-13,19-20H,8-9H2,1-3H3,(H,16,21)(H,17,22);2-8,11-12,19-20H,1H3,(H,15,21)(H,17,22);2-7,11-12,19-20H,1H3,(H,15,21)(H,16,18)(H,17,22)/t17-,18-;15-,16-;2*13-,14-;12-,13-;2*11-,12-/m1111111/s1.

What are the key properties of (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide?

(2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide has a molecular weight of 2347.57 g/mol, XLogP of -3.84, 41 rotatable bonds, 27 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-N,N-dimethyl-N'-[4-(2-phenylethynyl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-4-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]butanamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-(4-pyrazol-1-ylphenyl)butanediamide;(2R,3R)-2,3-dihydroxy-N-methyl-N'-[4-(1H-pyrazol-5-yl)phenyl]butanediamide;(2R,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide;(2R,3R)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2,3-dihydroxy-N'-methylbutanediamide is sourced from PubChem (CID 160659017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).