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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid

C100H110Cl8F2N16O19S5 — CID 161047298

About 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (PubChem CID 161047298) has the molecular formula C100H110Cl8F2N16O19S5 and a molecular weight of 2322.03 g/mol. Its IUPAC name is 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
• PubChem CID: 161047298
• Molecular Formula: C100H110Cl8F2N16O19S5
• Molecular Weight: 2322.03 g/mol
• Exact Mass: 2316.42
• IUPAC Name: 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CCOC(CC(C)(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCC(F)(F)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCSC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H30Cl2N4O5S.C25H26Cl2F2N4O5S.C25H28Cl2N4O5S.C24H26Cl2N4O4S2/c1-15(25(33)34)4-3-5-17-13-32(9-10-37-17)14-20-21(26(35)36-2)22(18-7-6-16(27)12-19(18)28)31-23(30-20)24-29-8-11-38-24;1-37-24(36)20-18(13-33-7-8-38-15(12-33)4-5-25(28,29)11-19(34)35)31-22(23-30-6-9-39-23)32-21(20)16-3-2-14(26)10-17(16)27;1-25(2,24(33)34)11-15-12-31(7-8-36-15)13-18-19(23(32)35-3)20(16-5-4-14(26)10-17(16)27)30-21(29-18)22-28-6-9-37-22;1-13(23(31)32)9-15-12-35-8-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-7-36-22/h6-8,11-12,15,17,22H,3-5,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34);2-3,6,9-10,15,21H,4-5,7-8,11-13H2,1H3,(H,31,32)(H,34,35);4-6,9-10,15,20H,7-8,11-13H2,1-3H3,(H,29,30)(H,33,34);3-5,7,10,13,15,20H,6,8-9,11-12H2,1-2H3,(H,28,29)(H,31,32)/t15?,17-,22+;15-,21+;15?,20-;13?,15-,20+/m1101/s1
• InChIKey: UBQWJKIZRWJNAP-VKQHQKRRSA-N
• XLogP: 17.79
• TPSA: 444.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2322.03
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid (CID 161047298) is 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid is COC(=O)C1=C(CN2CCOC(CC(C)(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCC(F)(F)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.COC(=O)C1=C(CN2CCSC[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is UBQWJKIZRWJNAP-VKQHQKRRSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5S.C25H26Cl2F2N4O5S.C25H28Cl2N4O5S.C24H26Cl2N4O4S2/c1-15(25(33)34)4-3-5-17-13-32(9-10-37-17)14-20-21(26(35)36-2)22(18-7-6-16(27)12-19(18)28)31-23(30-20)24-29-8-11-38-24;1-37-24(36)20-18(13-33-7-8-38-15(12-33)4-5-25(28,29)11-19(34)35)31-22(23-30-6-9-39-23)32-21(20)16-3-2-14(26)10-17(16)27;1-25(2,24(33)34)11-15-12-31(7-8-36-15)13-18-19(23(32)35-3)20(16-5-4-14(26)10-17(16)27)30-21(29-18)22-28-6-9-37-22;1-13(23(31)32)9-15-12-35-8-6-30(15)11-18-19(24(33)34-2)20(16-4-3-14(25)10-17(16)26)29-21(28-18)22-27-5-7-36-22/h6-8,11-12,15,17,22H,3-5,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34);2-3,6,9-10,15,21H,4-5,7-8,11-13H2,1H3,(H,31,32)(H,34,35);4-6,9-10,15,20H,7-8,11-13H2,1-3H3,(H,29,30)(H,33,34);3-5,7,10,13,15,20H,6,8-9,11-12H2,1-2H3,(H,28,29)(H,31,32)/t15?,17-,22+;15-,21+;15?,20-;13?,15-,20+/m1101/s1.

What are the key properties of 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid has a molecular weight of 2322.03 g/mol, XLogP of 17.79, 36 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3,3-difluoropentanoic acid;3-[4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2,2-dimethylpropanoic 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]-2-methylpentanoic acid;3-[(3R)-4-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 161047298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).