5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid

C25H26Cl2F2N4O4S — CID 118102702

About 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid

5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid (PubChem CID 118102702) has the molecular formula C25H26Cl2F2N4O4S and a molecular weight of 587.48 g/mol. Its IUPAC name is 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid
• PubChem CID: 118102702
• Molecular Formula: C25H26Cl2F2N4O4S
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.10
• IUPAC Name: 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2CCCCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H26Cl2F2N4O4S/c1-37-24(36)20-18(12-33-13-25(28,29)11-15(33)4-2-3-5-19(34)35)31-22(23-30-8-9-38-23)32-21(20)16-7-6-14(26)10-17(16)27/h6-10,15,21H,2-5,11-13H2,1H3,(H,31,32)(H,34,35)/t15-,21+/m1/s1
• InChIKey: ONIKWXVGSWTBCI-VFNWGFHPSA-N
• XLogP: 5.32
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid (CID 118102702) is 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid.

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

The canonical SMILES for 5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid is COC(=O)C1=C(CN2CC(F)(F)C[C@H]2CCCCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is ONIKWXVGSWTBCI-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O4S/c1-37-24(36)20-18(12-33-13-25(28,29)11-15(33)4-2-3-5-19(34)35)31-22(23-30-8-9-38-23)32-21(20)16-7-6-14(26)10-17(16)27/h6-10,15,21H,2-5,11-13H2,1H3,(H,31,32)(H,34,35)/t15-,21+/m1/s1.

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

5-[(2R)-1-[[(4R)-4-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid has a molecular weight of 587.48 g/mol, XLogP of 5.32, 10 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-(2,4-dichlorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]pentanoic acid is sourced from PubChem (CID 118102702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).