(2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

C26H28N4O8 — CID 126019746

About (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126019746) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 126019746
• Molecular Formula: C26H28N4O8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O[C@H](C)C(=O)O
• InChI: InChI=1S/C26H28N4O8/c1-16(25(33)34)38-21-8-3-17(14-22(21)36-2)13-20-24(32)30(26(35)28-20)15-23(31)27-18-4-6-19(7-5-18)29-9-11-37-12-10-29/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,27,31)(H,28,35)(H,33,34)/b20-13-/t16-/m1/s1
• InChIKey: LQQVJHZNTWUGTM-FPXKJXHESA-N
• XLogP: 1.92
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (CID 126019746) is (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is LQQVJHZNTWUGTM-FPXKJXHESA-N. The full InChI is InChI=1S/C26H28N4O8/c1-16(25(33)34)38-21-8-3-17(14-22(21)36-2)13-20-24(32)30(26(35)28-20)15-23(31)27-18-4-6-19(7-5-18)29-9-11-37-12-10-29/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,27,31)(H,28,35)(H,33,34)/b20-13-/t16-/m1/s1.

What are the key properties of (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?

(2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 524.53 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126019746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).