methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate

C26H26FN5O6S — CID 91471208

About methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate

methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate (PubChem CID 91471208) has the molecular formula C26H26FN5O6S and a molecular weight of 555.59 g/mol. Its IUPAC name is methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate
• PubChem CID: 91471208
• Molecular Formula: C26H26FN5O6S
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.16
• IUPAC Name: methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1F)NC(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C26H26FN5O6S/c1-37-25(35)21(31-23(33)20(28)10-16-12-29-13-30-16)9-15-4-7-18(11-19(15)27)38-17-5-2-14(3-6-17)8-22-24(34)32-26(36)39-22/h2-7,11-13,20-21,34H,8-10,28H2,1H3,(H,29,30)(H,31,33)(H,32,36)
• InChIKey: DFZCIWZKYGVRCV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 172.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate?

The IUPAC name of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate (CID 91471208) is methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc1F)NC(=O)C(N)Cc1cnc[nH]1.

What is the InChIKey of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate?

The InChIKey is DFZCIWZKYGVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O6S/c1-37-25(35)21(31-23(33)20(28)10-16-12-29-13-30-16)9-15-4-7-18(11-19(15)27)38-17-5-2-14(3-6-17)8-22-24(34)32-26(36)39-22/h2-7,11-13,20-21,34H,8-10,28H2,1H3,(H,29,30)(H,31,33)(H,32,36).

What are the key properties of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate?

methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate has a molecular weight of 555.59 g/mol, XLogP of 2.16, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[2-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 91471208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).