4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

C40H62N4O7S — CID 58391185

About 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid

4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (PubChem CID 58391185) has the molecular formula C40H62N4O7S and a molecular weight of 743.02 g/mol. Its IUPAC name is 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• PubChem CID: 58391185
• Molecular Formula: C40H62N4O7S
• Molecular Weight: 743.02 g/mol
• Exact Mass: 742.43
• IUPAC Name: 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
• SMILES: CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)C(CC(O)c1nc(C(=O)NC(Cc2ccc(C)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C40H62N4O7S/c1-9-27(5)31(22-35(45)33-12-10-11-17-43(33)7)39(48)44(18-19-51-8)34(25(2)3)23-36(46)38-42-32(24-52-38)37(47)41-30(20-28(6)40(49)50)21-29-15-13-26(4)14-16-29/h13-16,24-25,27-28,30-31,33-34,36,46H,9-12,17-23H2,1-8H3,(H,41,47)(H,49,50)
• InChIKey: CGXXHQFMMGCILN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.02
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The IUPAC name of 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid (CID 58391185) is 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid.

What is the SMILES notation for 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The canonical SMILES for 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is CCC(C)C(CC(=O)C1CCCCN1C)C(=O)N(CCOC)C(CC(O)c1nc(C(=O)NC(Cc2ccc(C)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

The InChIKey is CGXXHQFMMGCILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N4O7S/c1-9-27(5)31(22-35(45)33-12-10-11-17-43(33)7)39(48)44(18-19-51-8)34(25(2)3)23-36(46)38-42-32(24-52-38)37(47)41-30(20-28(6)40(49)50)21-29-15-13-26(4)14-16-29/h13-16,24-25,27-28,30-31,33-34,36,46H,9-12,17-23H2,1-8H3,(H,41,47)(H,49,50).

What are the key properties of 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid?

4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid has a molecular weight of 743.02 g/mol, XLogP of 5.93, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-hydroxy-3-[2-methoxyethyl-[3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 58391185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).