methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate

C27H29N5O6S — CID 89379304

About methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate

methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate (PubChem CID 89379304) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate
• PubChem CID: 89379304
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate
• SMILES: COC(=O)CC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)NC(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C27H29N5O6S/c1-37-24(33)13-18(31-25(34)22(28)12-19-14-29-15-30-19)10-16-2-6-20(7-3-16)38-21-8-4-17(5-9-21)11-23-26(35)32-27(36)39-23/h2-9,14-15,18,22-23H,10-13,28H2,1H3,(H,29,30)(H,31,34)(H,32,35,36)
• InChIKey: YZMFURMWTVUELI-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 165.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate?

The IUPAC name of methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate (CID 89379304) is methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate.

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

The canonical SMILES for methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate is COC(=O)CC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)NC(=O)C(N)Cc1cnc[nH]1.

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

The InChIKey is YZMFURMWTVUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-37-24(33)13-18(31-25(34)22(28)12-19-14-29-15-30-19)10-16-2-6-20(7-3-16)38-21-8-4-17(5-9-21)11-23-26(35)32-27(36)39-23/h2-9,14-15,18,22-23H,10-13,28H2,1H3,(H,29,30)(H,31,34)(H,32,35,36).

What are the key properties of methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate?

methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate has a molecular weight of 551.63 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate is sourced from PubChem (CID 89379304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).