3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid

C97H104Cl8N16O21S4 — CID 159467983

About 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid

3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid (PubChem CID 159467983) has the molecular formula C97H104Cl8N16O21S4 and a molecular weight of 2241.88 g/mol. Its IUPAC name is 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid
• PubChem CID: 159467983
• Molecular Formula: C97H104Cl8N16O21S4
• Molecular Weight: 2241.88 g/mol
• Exact Mass: 2236.40
• IUPAC Name: 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid
• SMILES: COC(=O)C1=C(CN2CCOC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](C)[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCC(=O)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H26Cl2N4O6S.3C24H26Cl2N4O5S/c1-36-25(35)21-19(13-31-7-8-37-16(12-31)4-3-15(32)11-20(33)34)29-23(24-28-6-9-38-24)30-22(21)17-5-2-14(26)10-18(17)27;1-13(23(31)32)9-15-12-35-7-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-8-36-22;1-13(23(31)32)9-15-11-30(6-7-35-15)12-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-8-36-22;1-13-18(5-6-19(31)32)30(8-9-35-13)12-17-20(24(33)34-2)21(15-4-3-14(25)11-16(15)26)29-22(28-17)23-27-7-10-36-23/h2,5-6,9-10,16,22H,3-4,7-8,11-13H2,1H3,(H,29,30)(H,33,34);2*3-5,8,10,13,15,20H,6-7,9,11-12H2,1-2H3,(H,28,29)(H,31,32);3-4,7,10-11,13,18,21H,5-6,8-9,12H2,1-2H3,(H,28,29)(H,31,32)/t16-,22+;2*13?,15-,20+;13-,18-,21+/m1111/s1
• InChIKey: LVKWLNZCOMNLKX-ABAOEHNJSA-N
• XLogP: 14.97
• TPSA: 470.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.88
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid?

The IUPAC name of 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid (CID 159467983) is 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid.

What is the SMILES notation for 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid?

The canonical SMILES for 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid is COC(=O)C1=C(CN2CCOC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](C)[C@H]2CCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCC(=O)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid?

The InChIKey is LVKWLNZCOMNLKX-ABAOEHNJSA-N. The full InChI is InChI=1S/C25H26Cl2N4O6S.3C24H26Cl2N4O5S/c1-36-25(35)21-19(13-31-7-8-37-16(12-31)4-3-15(32)11-20(33)34)29-23(24-28-6-9-38-24)30-22(21)17-5-2-14(26)10-18(17)27;1-13(23(31)32)9-15-12-35-7-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-8-36-22;1-13(23(31)32)9-15-11-30(6-7-35-15)12-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-8-36-22;1-13-18(5-6-19(31)32)30(8-9-35-13)12-17-20(24(33)34-2)21(15-4-3-14(25)11-16(15)26)29-22(28-17)23-27-7-10-36-23/h2,5-6,9-10,16,22H,3-4,7-8,11-13H2,1H3,(H,29,30)(H,33,34);2*3-5,8,10,13,15,20H,6-7,9,11-12H2,1-2H3,(H,28,29)(H,31,32);3-4,7,10-11,13,18,21H,5-6,8-9,12H2,1-2H3,(H,28,29)(H,31,32)/t16-,22+;2*13?,15-,20+;13-,18-,21+/m1111/s1.

What are the key properties of 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid?

3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid has a molecular weight of 2241.88 g/mol, XLogP of 14.97, 34 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid;3-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpropanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpropanoic acid;5-[(2R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3-oxopentanoic acid is sourced from PubChem (CID 159467983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).