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

C38H61N5O6S — CID 166909436

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

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 166909436) has the molecular formula C38H61N5O6S and a molecular weight of 716.00 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-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-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 166909436
• Molecular Formula: C38H61N5O6S
• Molecular Weight: 716.00 g/mol
• Exact Mass: 715.43
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NCCN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C38H61N5O6S/c1-8-10-12-13-21-43(34(45)14-11-9-2)32(26(3)4)23-33(49-27(5)44)36-42-31(25-50-36)35(46)41-30(24-38(6,7)37(47)48)22-28-15-17-29(18-16-28)40-20-19-39/h15-18,25-26,30,32-33,40H,8-14,19-24,39H2,1-7H3,(H,41,46)(H,47,48)
• InChIKey: GSXBYBHAIUSWJQ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.00
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(2-aminoethylamino)phenyl]-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-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid (CID 166909436) is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-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-(2-aminoethylamino)phenyl]-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-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NCCN)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-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid?

The InChIKey is GSXBYBHAIUSWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N5O6S/c1-8-10-12-13-21-43(34(45)14-11-9-2)32(26(3)4)23-33(49-27(5)44)36-42-31(25-50-36)35(46)41-30(24-38(6,7)37(47)48)22-28-15-17-29(18-16-28)40-20-19-39/h15-18,25-26,30,32-33,40H,8-14,19-24,39H2,1-7H3,(H,41,46)(H,47,48).

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

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 716.00 g/mol, XLogP of 6.97, 24 rotatable bonds, 4 hydrogen bond donors, and 9 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-(2-aminoethylamino)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 166909436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).