methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate

C44H46N12O7S6 — CID 54463535

About methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate

methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 54463535) has the molecular formula C44H46N12O7S6 and a molecular weight of 1047.33 g/mol. Its IUPAC name is methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 54463535
• Molecular Formula: C44H46N12O7S6
• Molecular Weight: 1047.33 g/mol
• Exact Mass: 1046.19
• IUPAC Name: methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate
• SMILES: CNC(=O)CC(C)NC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC)cs3)nc2-c2csc(-c3csc(C(NC(=O)CNC(=O)c4csc(C(NC(=O)c5ncsc5C)C(C)C)n4)C(C)C)n3)n2)n1
• InChI: InChI=1S/C44H46N12O7S6/c1-19(2)32(55-31(58)12-46-36(59)26-14-67-43(52-26)33(20(3)4)56-38(61)34-22(6)69-18-47-34)42-53-28(16-68-42)41-50-25(13-65-41)35-23(9-10-24(49-35)40-54-29(17-66-40)44(62)63-8)39-51-27(15-64-39)37(60)48-21(5)11-30(57)45-7/h9-10,13-21,32-33H,11-12H2,1-8H3,(H,45,57)(H,46,59)(H,48,60)(H,55,58)(H,56,61)
• InChIKey: XDGRVXILSXYLTE-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 262.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.33
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate (CID 54463535) is methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate is CNC(=O)CC(C)NC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC)cs3)nc2-c2csc(-c3csc(C(NC(=O)CNC(=O)c4csc(C(NC(=O)c5ncsc5C)C(C)C)n4)C(C)C)n3)n2)n1.

What is the InChIKey of methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate?

The InChIKey is XDGRVXILSXYLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N12O7S6/c1-19(2)32(55-31(58)12-46-36(59)26-14-67-43(52-26)33(20(3)4)56-38(61)34-22(6)69-18-47-34)42-53-28(16-68-42)41-50-25(13-65-41)35-23(9-10-24(49-35)40-54-29(17-66-40)44(62)63-8)39-51-27(15-64-39)37(60)48-21(5)11-30(57)45-7/h9-10,13-21,32-33H,11-12H2,1-8H3,(H,45,57)(H,46,59)(H,48,60)(H,55,58)(H,56,61).

What are the key properties of methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate?

methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1047.33 g/mol, XLogP of 7.21, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[4-[[4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-6-[2-[2-[2-methyl-1-[[2-[[2-[2-methyl-1-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-2-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 54463535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).