2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid

C30H34F3N5O7S2 — CID 67408449

About 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid

2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 67408449) has the molecular formula C30H34F3N5O7S2 and a molecular weight of 697.76 g/mol. Its IUPAC name is 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 67408449
• Molecular Formula: C30H34F3N5O7S2
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.19
• IUPAC Name: 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid
• SMILES: Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C30H34F3N5O7S2/c1-17(2)21-7-5-20(6-8-21)15-34-26(39)24-16-37(29-36-18(3)25(46-29)27(40)35-19(4)28(41)42)13-14-38(24)47(43,44)23-11-9-22(10-12-23)45-30(31,32)33/h5-12,17,19,24H,13-16H2,1-4H3,(H,34,39)(H,35,40)(H,41,42)
• InChIKey: GXEUYVMTVMRIFF-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 67408449) is 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)NC(C)C(=O)O.

What is the InChIKey of 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid?

The InChIKey is GXEUYVMTVMRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O7S2/c1-17(2)21-7-5-20(6-8-21)15-34-26(39)24-16-37(29-36-18(3)25(46-29)27(40)35-19(4)28(41)42)13-14-38(24)47(43,44)23-11-9-22(10-12-23)45-30(31,32)33/h5-12,17,19,24H,13-16H2,1-4H3,(H,34,39)(H,35,40)(H,41,42).

What are the key properties of 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid?

2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 697.76 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67408449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).