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

C44H71FN6O6S — CID 162529925

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

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (PubChem CID 162529925) has the molecular formula C44H71FN6O6S and a molecular weight of 831.15 g/mol. Its IUPAC name is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• PubChem CID: 162529925
• Molecular Formula: C44H71FN6O6S
• Molecular Weight: 831.15 g/mol
• Exact Mass: 830.51
• IUPAC Name: (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)N[C@@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C44H71FN6O6S/c1-10-13-14-16-22-51(42(54)38(29(6)11-2)49-40(53)35-18-15-17-21-50(35)9)36(28(4)5)25-37(57-12-3)41-48-34(27-58-41)39(52)47-31(26-44(7,8)43(55)56)23-30-19-20-33(46)32(45)24-30/h19-20,24,27-29,31,35-38H,10-18,21-23,25-26,46H2,1-9H3,(H,47,52)(H,49,53)(H,55,56)/t29-,31-,35+,36+,37+,38-/m0/s1
• InChIKey: XMPXLOGLAJHPOC-LIHHSMIPSA-N
• XLogP: 7.62
• TPSA: 167.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid (CID 162529925) is (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-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-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OCC)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-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid?

The InChIKey is XMPXLOGLAJHPOC-LIHHSMIPSA-N. The full InChI is InChI=1S/C44H71FN6O6S/c1-10-13-14-16-22-51(42(54)38(29(6)11-2)49-40(53)35-18-15-17-21-50(35)9)36(28(4)5)25-37(57-12-3)41-48-34(27-58-41)39(52)47-31(26-44(7,8)43(55)56)23-30-19-20-33(46)32(45)24-30/h19-20,24,27-29,31,35-38H,10-18,21-23,25-26,46H2,1-9H3,(H,47,52)(H,49,53)(H,55,56)/t29-,31-,35+,36+,37+,38-/m0/s1.

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

(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid has a molecular weight of 831.15 g/mol, XLogP of 7.62, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 162529925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).