(2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C35H52FN5O6S — CID 67613222

About (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 67613222) has the molecular formula C35H52FN5O6S and a molecular weight of 689.90 g/mol. Its IUPAC name is (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 67613222
• Molecular Formula: C35H52FN5O6S
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.36
• IUPAC Name: (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C35H52FN5O6S/c1-8-21(4)30(39-32(44)27-10-9-15-40(27)6)34(45)41(7)28(20(2)3)18-29(42)33-38-26(19-48-33)31(43)37-25(16-22(5)35(46)47)17-23-11-13-24(36)14-12-23/h11-14,19-22,25,27-30,42H,8-10,15-18H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t21?,22-,25+,27+,28?,29+,30-/m0/s1
• InChIKey: BGTWFODGJHEROL-RVOJTQCUSA-N
• XLogP: 4.27
• TPSA: 152.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 67613222) is (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CCC(C)[C@H](NC(=O)[C@H]1CCCN1C)C(=O)N(C)C(C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(F)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is BGTWFODGJHEROL-RVOJTQCUSA-N. The full InChI is InChI=1S/C35H52FN5O6S/c1-8-21(4)30(39-32(44)27-10-9-15-40(27)6)34(45)41(7)28(20(2)3)18-29(42)33-38-26(19-48-33)31(43)37-25(16-22(5)35(46)47)17-23-11-13-24(36)14-12-23/h11-14,19-22,25,27-30,42H,8-10,15-18H2,1-7H3,(H,37,43)(H,39,44)(H,46,47)/t21?,22-,25+,27+,28?,29+,30-/m0/s1.

What are the key properties of (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 689.90 g/mol, XLogP of 4.27, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-5-(4-fluorophenyl)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 67613222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).