5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid

C27H31ClF2N4O4S — CID 118102769

About 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid

5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid (PubChem CID 118102769) has the molecular formula C27H31ClF2N4O4S and a molecular weight of 581.09 g/mol. Its IUPAC name is 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid
• PubChem CID: 118102769
• Molecular Formula: C27H31ClF2N4O4S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.17
• IUPAC Name: 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2CCCC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C27H31ClF2N4O4S/c1-3-38-26(37)21-20(14-34-15-27(29,30)13-17(34)8-6-7-16(2)25(35)36)32-23(24-31-11-12-39-24)33-22(21)18-9-4-5-10-19(18)28/h4-5,9-12,16-17,22H,3,6-8,13-15H2,1-2H3,(H,32,33)(H,35,36)/t16?,17-,22+/m1/s1
• InChIKey: NADCEXPJPNAWMS-FNQQBUSASA-N
• XLogP: 5.31
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid?

The IUPAC name of 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid (CID 118102769) is 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid.

What is the SMILES notation for 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid?

The canonical SMILES for 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2CCCC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.

What is the InChIKey of 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid?

The InChIKey is NADCEXPJPNAWMS-FNQQBUSASA-N. The full InChI is InChI=1S/C27H31ClF2N4O4S/c1-3-38-26(37)21-20(14-34-15-27(29,30)13-17(34)8-6-7-16(2)25(35)36)32-23(24-31-11-12-39-24)33-22(21)18-9-4-5-10-19(18)28/h4-5,9-12,16-17,22H,3,6-8,13-15H2,1-2H3,(H,32,33)(H,35,36)/t16?,17-,22+/m1/s1.

What are the key properties of 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid?

5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid has a molecular weight of 581.09 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-1-[[(4R)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-2-methylpentanoic acid is sourced from PubChem (CID 118102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).