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

C26H23F2N5O6S — CID 11319100

About methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(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-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate (PubChem CID 11319100) has the molecular formula C26H23F2N5O6S and a molecular weight of 571.56 g/mol. Its IUPAC name is methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate
• PubChem CID: 11319100
• Molecular Formula: C26H23F2N5O6S
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.13
• IUPAC Name: methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)c(F)c1F)NC(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C26H23F2N5O6S/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/h2-8,11-12,17-18H,9-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37)/b20-8+
• InChIKey: UNOCIYJDDOCGBU-DNTJNYDQSA-N
• XLogP: 2.57
• TPSA: 165.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate (CID 11319100) is methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate.

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

The canonical SMILES for methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate is COC(=O)C(Cc1ccc(Oc2ccc(/C=C3/SC(=O)NC3=O)cc2)c(F)c1F)NC(=O)C(N)Cc1cnc[nH]1.

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

The InChIKey is UNOCIYJDDOCGBU-DNTJNYDQSA-N. The full InChI is InChI=1S/C26H23F2N5O6S/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/h2-8,11-12,17-18H,9-10,29H2,1H3,(H,30,31)(H,32,34)(H,33,35,37)/b20-8+.

What are the key properties of methyl 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[4-[4-[(E)-(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-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate has a molecular weight of 571.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 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-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-2,3-difluorophenyl]propanoate is sourced from PubChem (CID 11319100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).