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

C46H73FN6O7S — CID 154959220

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

4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid (PubChem CID 154959220) has the molecular formula C46H73FN6O7S and a molecular weight of 873.19 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid
• PubChem CID: 154959220
• Molecular Formula: C46H73FN6O7S
• Molecular Weight: 873.19 g/mol
• Exact Mass: 872.52
• IUPAC Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc(F)c(N(C)C)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C46H73FN6O7S/c1-12-14-15-17-23-53(44(57)40(30(5)13-2)50-42(56)36-19-16-18-22-52(36)11)37(29(3)4)26-39(60-31(6)54)43-49-35(28-61-43)41(55)48-33(27-46(7,8)45(58)59)24-32-20-21-34(47)38(25-32)51(9)10/h20-21,25,28-30,33,36-37,39-40H,12-19,22-24,26-27H2,1-11H3,(H,48,55)(H,50,56)(H,58,59)/t30-,33?,36+,37+,39+,40-/m0/s1
• InChIKey: FDXLUNGUSCGCNL-BFJMDKAOSA-N
• XLogP: 7.63
• TPSA: 161.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.19
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid?

The IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid (CID 154959220) is 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid.

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

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

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

The InChIKey is FDXLUNGUSCGCNL-BFJMDKAOSA-N. The full InChI is InChI=1S/C46H73FN6O7S/c1-12-14-15-17-23-53(44(57)40(30(5)13-2)50-42(56)36-19-16-18-22-52(36)11)37(29(3)4)26-39(60-31(6)54)43-49-35(28-61-43)41(55)48-33(27-46(7,8)45(58)59)24-32-20-21-34(47)38(25-32)51(9)10/h20-21,25,28-30,33,36-37,39-40H,12-19,22-24,26-27H2,1-11H3,(H,48,55)(H,50,56)(H,58,59)/t30-,33?,36+,37+,39+,40-/m0/s1.

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

4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid has a molecular weight of 873.19 g/mol, XLogP of 7.63, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-(dimethylamino)-4-fluorophenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 154959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).