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

C36H58N4O5S — CID 170005846

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

(4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 170005846) has the molecular formula C36H58N4O5S and a molecular weight of 658.95 g/mol. Its IUPAC name is (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 170005846
• Molecular Formula: C36H58N4O5S
• Molecular Weight: 658.95 g/mol
• Exact Mass: 658.41
• IUPAC Name: (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)CCCC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(N)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C36H58N4O5S/c1-8-11-13-14-20-40(32(41)15-12-9-2)30(25(4)5)22-31(45-10-3)34-39-29(24-46-34)33(42)38-28(23-36(6,7)35(43)44)21-26-16-18-27(37)19-17-26/h16-19,24-25,28,30-31H,8-15,20-23,37H2,1-7H3,(H,38,42)(H,43,44)/t28-,30+,31+/m0/s1
• InChIKey: BJOCQXITUNSBRE-FAOMPSFFSA-N
• XLogP: 7.66
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.95
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 170005846) is (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

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

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

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

The InChIKey is BJOCQXITUNSBRE-FAOMPSFFSA-N. The full InChI is InChI=1S/C36H58N4O5S/c1-8-11-13-14-20-40(32(41)15-12-9-2)30(25(4)5)22-31(45-10-3)34-39-29(24-46-34)33(42)38-28(23-36(6,7)35(43)44)21-26-16-18-27(37)19-17-26/h16-19,24-25,28,30-31H,8-15,20-23,37H2,1-7H3,(H,38,42)(H,43,44)/t28-,30+,31+/m0/s1.

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

(4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 658.95 g/mol, XLogP of 7.66, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-aminophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 170005846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).