4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid

C30H43N5O6S — CID 145146424

About 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid

4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid (PubChem CID 145146424) has the molecular formula C30H43N5O6S and a molecular weight of 601.77 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
• PubChem CID: 145146424
• Molecular Formula: C30H43N5O6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.29
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid
• SMILES: CC(=O)OC(CC(C(C)C)N(C)C(=O)CCC1CC1)c1nc(C(=O)NC(Cc2ncc(C)cn2)CC(C)C(=O)O)cs1
• InChI: InChI=1S/C30H43N5O6S/c1-17(2)24(35(6)27(37)10-9-21-7-8-21)13-25(41-20(5)36)29-34-23(16-42-29)28(38)33-22(11-19(4)30(39)40)12-26-31-14-18(3)15-32-26/h14-17,19,21-22,24-25H,7-13H2,1-6H3,(H,33,38)(H,39,40)
• InChIKey: QQGYVLYBAUISHZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 151.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid (CID 145146424) is 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid is CC(=O)OC(CC(C(C)C)N(C)C(=O)CCC1CC1)c1nc(C(=O)NC(Cc2ncc(C)cn2)CC(C)C(=O)O)cs1.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

The InChIKey is QQGYVLYBAUISHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O6S/c1-17(2)24(35(6)27(37)10-9-21-7-8-21)13-25(41-20(5)36)29-34-23(16-42-29)28(38)33-22(11-19(4)30(39)40)12-26-31-14-18(3)15-32-26/h14-17,19,21-22,24-25H,7-13H2,1-6H3,(H,33,38)(H,39,40).

What are the key properties of 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid?

4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid has a molecular weight of 601.77 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[3-cyclopropylpropanoyl(methyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(5-methylpyrimidin-2-yl)pentanoic acid is sourced from PubChem (CID 145146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).