2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate

C102H92F8N20O24S4 — CID 173204215

About 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate (PubChem CID 173204215) has the molecular formula C102H92F8N20O24S4 and a molecular weight of 2262.23 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate
• PubChem CID: 173204215
• Molecular Formula: C102H92F8N20O24S4
• Molecular Weight: 2262.23 g/mol
• Exact Mass: 2260.53
• IUPAC Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate
• SMILES: COC(=O)C(Cc1cc(F)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(F)c1)NC(=O)C(N)Cc1cnc[nH]1.COC(=O)C(Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1F)NC(=O)C(N)Cc1cnc[nH]1.NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1F)C(=O)O.NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(F)c1F)C(=O)O
• InChI: InChI=1S/C26H23F2N5O6S.C26H25F2N5O6S.C25H23F2N5O6S.C25H21F2N5O6S/c1-38-25(36)18(32-23(34)17(29)10-15-11-30-12-31-15)9-14-4-7-19(22(28)21(14)27)39-16-5-2-13(3-6-16)8-20-24(35)33-26(37)40-20;1-38-25(36)20(32-23(34)19(29)10-15-11-30-12-31-15)8-14-6-17(27)22(18(28)7-14)39-16-4-2-13(3-5-16)9-21-24(35)33-26(37)40-21;2*26-20-13(8-17(24(35)36)31-22(33)16(28)9-14-10-29-11-30-14)3-6-18(21(20)27)38-15-4-1-12(2-5-15)7-19-23(34)32-25(37)39-19/h2-8,11-12,17-18H,9-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37);2-7,11-12,19-21H,8-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37);1-6,10-11,16-17,19H,7-9,28H2,(H,29,30)(H,31,33)(H,35,36)(H,32,34,37);1-7,10-11,16-17H,8-9,28H2,(H,29,30)(H,31,33)(H,35,36)(H,32,34,37)
• InChIKey: MIUPIULKDRXIJR-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 684.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.23
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate?

The IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate (CID 173204215) is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate.

What is the SMILES notation for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate?

The canonical SMILES for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate is COC(=O)C(Cc1cc(F)c(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(F)c1)NC(=O)C(N)Cc1cnc[nH]1.COC(=O)C(Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1F)NC(=O)C(N)Cc1cnc[nH]1.NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2)c(F)c1F)C(=O)O.NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c(F)c1F)C(=O)O.

What is the InChIKey of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate?

The InChIKey is MIUPIULKDRXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O6S.C26H25F2N5O6S.C25H23F2N5O6S.C25H21F2N5O6S/c1-38-25(36)18(32-23(34)17(29)10-15-11-30-12-31-15)9-14-4-7-19(22(28)21(14)27)39-16-5-2-13(3-6-16)8-20-24(35)33-26(37)40-20;1-38-25(36)20(32-23(34)19(29)10-15-11-30-12-31-15)8-14-6-17(27)22(18(28)7-14)39-16-4-2-13(3-5-16)9-21-24(35)33-26(37)40-21;2*26-20-13(8-17(24(35)36)31-22(33)16(28)9-14-10-29-11-30-14)3-6-18(21(20)27)38-15-4-1-12(2-5-15)7-19-23(34)32-25(37)39-19/h2-8,11-12,17-18H,9-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37);2-7,11-12,19-21H,8-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37);1-6,10-11,16-17,19H,7-9,28H2,(H,29,30)(H,31,33)(H,35,36)(H,32,34,37);1-7,10-11,16-17H,8-9,28H2,(H,29,30)(H,31,33)(H,35,36)(H,32,34,37).

What are the key properties of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate?

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate has a molecular weight of 2262.23 g/mol, XLogP of 9.26, 42 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2,3-difluorophenyl]propanoic acid;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate;methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-3,5-difluorophenyl]propanoate is sourced from PubChem (CID 173204215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).