[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate

C68H59N13O11S5 — CID 87418941

About [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate

[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate (PubChem CID 87418941) has the molecular formula C68H59N13O11S5 and a molecular weight of 1394.63 g/mol. Its IUPAC name is [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate.

Molecular Properties

• Compound Name: [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate
• PubChem CID: 87418941
• Molecular Formula: C68H59N13O11S5
• Molecular Weight: 1394.63 g/mol
• Exact Mass: 1393.31
• IUPAC Name: [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate
• SMILES: COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(C(CCC(=O)ON(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2OC)c2ncc(Sc3ncc[nH]3)s2)N(C(=O)Nc2ncc(Sc3nccn3C)s2)c2ccc(C)cc2C(=O)c2ccccc2OC)s1
• InChI: InChI=1S/C68H59N13O11S5/c1-38-20-23-47(44(32-38)58(83)41-14-8-11-17-51(41)89-5)75-61(86)77-63-72-35-54(93-63)50(80(65(87)78-64-73-36-56(95-64)96-67-71-30-31-79(67)4)49-25-22-40(3)34-46(49)60(85)43-16-10-13-19-53(43)91-7)26-27-55(82)92-81(68-74-37-57(97-68)94-62-69-28-29-70-62)66(88)76-48-24-21-39(2)33-45(48)59(84)42-15-9-12-18-52(42)90-6/h8-25,28-37,50H,26-27H2,1-7H3,(H,69,70)(H,76,88)(H,73,78,87)(H2,72,75,77,86)
• InChIKey: TZSZWNCFLXLPTL-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 296.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.63
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The IUPAC name of [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate (CID 87418941) is [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate.

What is the SMILES notation for [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The canonical SMILES for [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(C(CCC(=O)ON(C(=O)Nc2ccc(C)cc2C(=O)c2ccccc2OC)c2ncc(Sc3ncc[nH]3)s2)N(C(=O)Nc2ncc(Sc3nccn3C)s2)c2ccc(C)cc2C(=O)c2ccccc2OC)s1.

What is the InChIKey of [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

The InChIKey is TZSZWNCFLXLPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59N13O11S5/c1-38-20-23-47(44(32-38)58(83)41-14-8-11-17-51(41)89-5)75-61(86)77-63-72-35-54(93-63)50(80(65(87)78-64-73-36-56(95-64)96-67-71-30-31-79(67)4)49-25-22-40(3)34-46(49)60(85)43-16-10-13-19-53(43)91-7)26-27-55(82)92-81(68-74-37-57(97-68)94-62-69-28-29-70-62)66(88)76-48-24-21-39(2)33-45(48)59(84)42-15-9-12-18-52(42)90-6/h8-25,28-37,50H,26-27H2,1-7H3,(H,69,70)(H,76,88)(H,73,78,87)(H2,72,75,77,86).

What are the key properties of [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate?

[[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate has a molecular weight of 1394.63 g/mol, XLogP of 14.86, 24 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazol-2-yl]-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoyl]amino] 4-[2-(2-methoxybenzoyl)-4-methyl-N-[[5-(1-methylimidazol-2-yl)sulfanyl-1,3-thiazol-2-yl]carbamoyl]anilino]-4-[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]butanoate is sourced from PubChem (CID 87418941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).