methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate

C25H27F3N4O5S — CID 3855758

About methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate

methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate (PubChem CID 3855758) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate
• PubChem CID: 3855758
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate
• SMILES: COC(=O)C(CCCCn1c(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc(C(N)=O)c1C)NC(C)=O
• InChI: InChI=1S/C25H27F3N4O5S/c1-14-18(22(29)34)12-21(32(14)11-5-4-6-19(24(35)36-3)30-15(2)33)20-13-38-23(31-20)16-7-9-17(10-8-16)37-25(26,27)28/h7-10,12-13,19H,4-6,11H2,1-3H3,(H2,29,34)(H,30,33)
• InChIKey: OOMZPFIBTFSGTD-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.43
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 methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate?

The IUPAC name of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate (CID 3855758) is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate.

What is the SMILES notation for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate?

The canonical SMILES for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate is COC(=O)C(CCCCn1c(-c2csc(-c3ccc(OC(F)(F)F)cc3)n2)cc(C(N)=O)c1C)NC(C)=O.

What is the InChIKey of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate?

The InChIKey is OOMZPFIBTFSGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-14-18(22(29)34)12-21(32(14)11-5-4-6-19(24(35)36-3)30-15(2)33)20-13-38-23(31-20)16-7-9-17(10-8-16)37-25(26,27)28/h7-10,12-13,19H,4-6,11H2,1-3H3,(H2,29,34)(H,30,33).

What are the key properties of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate?

methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate has a molecular weight of 552.58 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate is sourced from PubChem (CID 3855758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).