5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C27H34FN3O7S — CID 175552831

About 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175552831) has the molecular formula C27H34FN3O7S and a molecular weight of 563.65 g/mol. Its IUPAC name is 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175552831
• Molecular Formula: C27H34FN3O7S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
• SMILES: CN(CC#Cc1ccc(OCCCc2sc(NC(=O)OC(C)(C)C)nc2C(=O)O)c(F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34FN3O7S/c1-26(2,3)37-24(34)30-23-29-21(22(32)33)20(39-23)11-9-15-36-19-13-12-17(16-18(19)28)10-8-14-31(7)25(35)38-27(4,5)6/h12-13,16H,9,11,14-15H2,1-7H3,(H,32,33)(H,29,30,34)
• InChIKey: YGGMEEDDSDEOGQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 175552831) is 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CN(CC#Cc1ccc(OCCCc2sc(NC(=O)OC(C)(C)C)nc2C(=O)O)c(F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is YGGMEEDDSDEOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O7S/c1-26(2,3)37-24(34)30-23-29-21(22(32)33)20(39-23)11-9-15-36-19-13-12-17(16-18(19)28)10-8-14-31(7)25(35)38-27(4,5)6/h12-13,16H,9,11,14-15H2,1-7H3,(H,32,33)(H,29,30,34).

What are the key properties of 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?

5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 563.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175552831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).