methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate

C26H26N4O7S — CID 89246836

About methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 89246836) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 89246836
• Molecular Formula: C26H26N4O7S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.15
• IUPAC Name: methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(NC(=O)C([C@@H](C)c2ccccc2OC)N2C(=O)N[C@H](c3ccc(OC)cc3)C2=O)n1
• InChI: InChI=1S/C26H26N4O7S/c1-14(17-7-5-6-8-19(17)36-3)21(22(31)29-25-27-18(13-38-25)24(33)37-4)30-23(32)20(28-26(30)34)15-9-11-16(35-2)12-10-15/h5-14,20-21H,1-4H3,(H,28,34)(H,27,29,31)/t14-,20+,21?/m0/s1
• InChIKey: AAEDIUPCKIHNOW-FQXNVOHASA-N
• XLogP: 3.35
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate (CID 89246836) is methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NC(=O)C([C@@H](C)c2ccccc2OC)N2C(=O)N[C@H](c3ccc(OC)cc3)C2=O)n1.

What is the InChIKey of methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is AAEDIUPCKIHNOW-FQXNVOHASA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-14(17-7-5-6-8-19(17)36-3)21(22(31)29-25-27-18(13-38-25)24(33)37-4)30-23(32)20(28-26(30)34)15-9-11-16(35-2)12-10-15/h5-14,20-21H,1-4H3,(H,28,34)(H,27,29,31)/t14-,20+,21?/m0/s1.

What are the key properties of methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate?

methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-3-(2-methoxyphenyl)-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]butanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89246836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).