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

C46H75N7O8S — CID 170009168

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

(4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 170009168) has the molecular formula C46H75N7O8S and a molecular weight of 886.21 g/mol. Its IUPAC name is (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 170009168
• Molecular Formula: C46H75N7O8S
• Molecular Weight: 886.21 g/mol
• Exact Mass: 885.54
• IUPAC Name: (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@H](CCC)NC(=O)[C@H]1CCCCN1CCO)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H75N7O8S/c1-8-11-12-14-23-53(44(58)35(16-9-2)50-42(57)37-17-13-15-22-52(37)24-25-54)38(31(4)5)27-39(61-10-3)43-51-36(30-62-43)41(56)49-34(28-46(6,7)45(59)60)26-32-18-20-33(21-19-32)48-40(55)29-47/h18-21,30-31,34-35,37-39,54H,8-17,22-29,47H2,1-7H3,(H,48,55)(H,49,56)(H,50,57)(H,59,60)/t34-,35-,37+,38+,39+/m0/s1
• InChIKey: XWABTAOQKWABJC-HCJVJUQXSA-N
• XLogP: 5.92
• TPSA: 216.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	886.21
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 170009168) is (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

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

The canonical SMILES for (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@H](CCC)NC(=O)[C@H]1CCCCN1CCO)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CN)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

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

The InChIKey is XWABTAOQKWABJC-HCJVJUQXSA-N. The full InChI is InChI=1S/C46H75N7O8S/c1-8-11-12-14-23-53(44(58)35(16-9-2)50-42(57)37-17-13-15-22-52(37)24-25-54)38(31(4)5)27-39(61-10-3)43-51-36(30-62-43)41(56)49-34(28-46(6,7)45(59)60)26-32-18-20-33(21-19-32)48-40(55)29-47/h18-21,30-31,34-35,37-39,54H,8-17,22-29,47H2,1-7H3,(H,48,55)(H,49,56)(H,50,57)(H,59,60)/t34-,35-,37+,38+,39+/m0/s1.

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

(4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 886.21 g/mol, XLogP of 5.92, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S)-2-[[(2R)-1-(2-hydroxyethyl)piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 170009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).