[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

C20H23F3N6O6S — CID 87599269

About [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid

[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87599269) has the molecular formula C20H23F3N6O6S and a molecular weight of 532.50 g/mol. Its IUPAC name is [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

• Compound Name: [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
• PubChem CID: 87599269
• Molecular Formula: C20H23F3N6O6S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(CN(C)C(=O)C(F)(F)F)s1
• InChI: InChI=1S/C20H23F3N6O6S/c1-10(30)24-17-26-13(14(36-17)9-29(2)15(31)20(21,22)23)8-5-11-3-6-12(7-4-11)25-16(27-18(32)33)28-19(34)35/h3-4,6-7,16,25,27-28H,5,8-9H2,1-2H3,(H,32,33)(H,34,35)(H,24,26,30)
• InChIKey: PKUXHBMXFDRZLQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 172.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The IUPAC name of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid (CID 87599269) is [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid.

What is the SMILES notation for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The canonical SMILES for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is CC(=O)Nc1nc(CCc2ccc(NC(NC(=O)O)NC(=O)O)cc2)c(CN(C)C(=O)C(F)(F)F)s1.

What is the InChIKey of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

The InChIKey is PKUXHBMXFDRZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O6S/c1-10(30)24-17-26-13(14(36-17)9-29(2)15(31)20(21,22)23)8-5-11-3-6-12(7-4-11)25-16(27-18(32)33)28-19(34)35/h3-4,6-7,16,25,27-28H,5,8-9H2,1-2H3,(H,32,33)(H,34,35)(H,24,26,30).

What are the key properties of [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid?

[[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 532.50 g/mol, XLogP of 2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).