(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

C49H80FN7O10S — CID 170543357

About (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 170543357) has the molecular formula C49H80FN7O10S and a molecular weight of 978.28 g/mol. Its IUPAC name is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 170543357
• Molecular Formula: C49H80FN7O10S
• Molecular Weight: 978.28 g/mol
• Exact Mass: 977.57
• IUPAC Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CC(OC(=O)NCCOCCOCCO)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C49H80FN7O10S/c1-9-11-12-14-21-57(46(61)42(33(5)10-2)55-44(60)39-16-13-15-20-56(39)8)40(32(3)4)29-41(67-48(64)52-19-23-65-25-26-66-24-22-58)45-54-38(31-68-45)43(59)53-35(30-49(6,7)47(62)63)27-34-17-18-37(51)36(50)28-34/h17-18,28,31-33,35,39-42,58H,9-16,19-27,29-30,51H2,1-8H3,(H,52,64)(H,53,59)(H,55,60)(H,62,63)/t33?,35-,39+,40?,41?,42?/m0/s1
• InChIKey: MZSYQFXOZUWGCL-IATLYBAXSA-N
• XLogP: 6.34
• TPSA: 234.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.28
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 170543357) is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

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

The canonical SMILES for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CC(OC(=O)NCCOCCOCCO)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C.

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

The InChIKey is MZSYQFXOZUWGCL-IATLYBAXSA-N. The full InChI is InChI=1S/C49H80FN7O10S/c1-9-11-12-14-21-57(46(61)42(33(5)10-2)55-44(60)39-16-13-15-20-56(39)8)40(32(3)4)29-41(67-48(64)52-19-23-65-25-26-66-24-22-58)45-54-38(31-68-45)43(59)53-35(30-49(6,7)47(62)63)27-34-17-18-37(51)36(50)28-34/h17-18,28,31-33,35,39-42,58H,9-16,19-27,29-30,51H2,1-8H3,(H,52,64)(H,53,59)(H,55,60)(H,62,63)/t33?,35-,39+,40?,41?,42?/m0/s1.

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

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 978.28 g/mol, XLogP of 6.34, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[3-[hexyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxy]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 170543357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).