5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C32H49N5O6S — CID 144685327

About 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 144685327) has the molecular formula C32H49N5O6S and a molecular weight of 631.84 g/mol. Its IUPAC name is 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 144685327
• Molecular Formula: C32H49N5O6S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.34
• IUPAC Name: 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCCC(=O)N(CCC)C(CC(OC(=O)NC)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C32H49N5O6S/c1-7-9-10-28(38)37(15-8-2)26(20(3)4)18-27(43-32(42)34-6)30-36-25(19-44-30)29(39)35-24(16-21(5)31(40)41)17-22-11-13-23(33)14-12-22/h11-14,19-21,24,26-27H,7-10,15-18,33H2,1-6H3,(H,34,42)(H,35,39)(H,40,41)
• InChIKey: ZZNISLPMKUJVCT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 144685327) is 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCCC(=O)N(CCC)C(CC(OC(=O)NC)c1nc(C(=O)NC(Cc2ccc(N)cc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is ZZNISLPMKUJVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O6S/c1-7-9-10-28(38)37(15-8-2)26(20(3)4)18-27(43-32(42)34-6)30-36-25(19-44-30)29(39)35-24(16-21(5)31(40)41)17-22-11-13-23(33)14-12-22/h11-14,19-21,24,26-27H,7-10,15-18,33H2,1-6H3,(H,34,42)(H,35,39)(H,40,41).

What are the key properties of 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 631.84 g/mol, XLogP of 5.42, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 144685327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).