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

C26H30Cl2N4O5S — CID 118409443

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]-2-methylpentanoic 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 (PubChem CID 118409443) has the molecular formula C26H30Cl2N4O5S and a molecular weight of 581.52 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]-2-methylpentanoic 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]-2-methylpentanoic acid
• PubChem CID: 118409443
• Molecular Formula: C26H30Cl2N4O5S
• Molecular Weight: 581.52 g/mol
• Exact Mass: 580.13
• 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]-2-methylpentanoic acid
• SMILES: COC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H30Cl2N4O5S/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/h6-8,11-12,15,17,22H,3-5,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34)/t15?,17-,22+/m1/s1
• InChIKey: FTLZVJQYDAPZIY-NXZOTENYSA-N
• XLogP: 4.56
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-2-methylpentanoic 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]-2-methylpentanoic acid (CID 118409443) 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]-2-methylpentanoic 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]-2-methylpentanoic 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]-2-methylpentanoic acid is COC(=O)C1=C(CN2CCO[C@H](CCCC(C)C(=O)O)C2)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]-2-methylpentanoic acid?

The InChIKey is FTLZVJQYDAPZIY-NXZOTENYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O5S/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/h6-8,11-12,15,17,22H,3-5,9-10,13-14H2,1-2H3,(H,30,31)(H,33,34)/t15?,17-,22+/m1/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]-2-methylpentanoic 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 has a molecular weight of 581.52 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-methylpentanoic acid is sourced from PubChem (CID 118409443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).