4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid

C36H56N4O6S — CID 154959336

About 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid (PubChem CID 154959336) has the molecular formula C36H56N4O6S and a molecular weight of 672.93 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 154959336
• Molecular Formula: C36H56N4O6S
• Molecular Weight: 672.93 g/mol
• Exact Mass: 672.39
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C36H56N4O6S/c1-8-10-12-13-19-40(32(42)14-11-9-2)30(24(3)4)21-31(46-25(5)41)34-39-29(23-47-34)33(43)38-28(22-36(6,7)35(44)45)20-26-15-17-27(37)18-16-26/h15-18,23-24,28,30-31H,8-14,19-22,37H2,1-7H3,(H,38,43)(H,44,45)
• InChIKey: FKTIYJSJMZQQLQ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 151.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.93
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid (CID 154959336) is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid?

The InChIKey is FKTIYJSJMZQQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N4O6S/c1-8-10-12-13-19-40(32(42)14-11-9-2)30(24(3)4)21-31(46-25(5)41)34-39-29(23-47-34)33(43)38-28(22-36(6,7)35(44)45)20-26-15-17-27(37)18-16-26/h15-18,23-24,28,30-31H,8-14,19-22,37H2,1-7H3,(H,38,43)(H,44,45).

What are the key properties of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid?

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid has a molecular weight of 672.93 g/mol, XLogP of 7.19, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 154959336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).