ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C25H44N4O5S — CID 171035034

About ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 171035034) has the molecular formula C25H44N4O5S and a molecular weight of 512.72 g/mol. Its IUPAC name is ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 171035034
• Molecular Formula: C25H44N4O5S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.30
• IUPAC Name: ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(C(O)CC(C(C)C)N(C)C(C(=O)NC(=O)C(C)(C)N(C)C)C(C)CC)n1
• InChI: InChI=1S/C25H44N4O5S/c1-11-16(5)20(21(31)27-24(33)25(6,7)28(8)9)29(10)18(15(3)4)13-19(30)22-26-17(14-35-22)23(32)34-12-2/h14-16,18-20,30H,11-13H2,1-10H3,(H,27,31,33)
• InChIKey: QYVSIOMPTWLYLW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 171035034) is ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)CC(C(C)C)N(C)C(C(=O)NC(=O)C(C)(C)N(C)C)C(C)CC)n1.

What is the InChIKey of ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is QYVSIOMPTWLYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O5S/c1-11-16(5)20(21(31)27-24(33)25(6,7)28(8)9)29(10)18(15(3)4)13-19(30)22-26-17(14-35-22)23(32)34-12-2/h14-16,18-20,30H,11-13H2,1-10H3,(H,27,31,33).

What are the key properties of ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[1-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171035034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).