4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

C31H47N3O7S — CID 168969116

About 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (PubChem CID 168969116) has the molecular formula C31H47N3O7S and a molecular weight of 605.80 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 168969116
• Molecular Formula: C31H47N3O7S
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.31
• IUPAC Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCON(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C31H47N3O7S/c1-8-9-10-15-40-34(7)26(20(2)3)17-27(41-21(4)35)29-33-25(19-42-29)28(37)32-23(18-31(5,6)30(38)39)16-22-11-13-24(36)14-12-22/h11-14,19-20,23,26-27,36H,8-10,15-18H2,1-7H3,(H,32,37)(H,38,39)
• InChIKey: BSSAHDMGQIIVGM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (CID 168969116) is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is CCCCCON(C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The InChIKey is BSSAHDMGQIIVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O7S/c1-8-9-10-15-40-34(7)26(20(2)3)17-27(41-21(4)35)29-33-25(19-42-29)28(37)32-23(18-31(5,6)30(38)39)16-22-11-13-24(36)14-12-22/h11-14,19-20,23,26-27,36H,8-10,15-18H2,1-7H3,(H,32,37)(H,38,39).

What are the key properties of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid has a molecular weight of 605.80 g/mol, XLogP of 5.76, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentoxy)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).