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

C45H71FN6O7S — CID 168969137

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

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid (PubChem CID 168969137) has the molecular formula C45H71FN6O7S and a molecular weight of 859.16 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 168969137
• Molecular Formula: C45H71FN6O7S
• Molecular Weight: 859.16 g/mol
• Exact Mass: 858.51
• IUPAC Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)C(C)(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccc(N)c(F)c2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C45H71FN6O7S/c1-11-13-14-16-22-52(42(56)38(29(5)12-2)50-40(55)36-18-15-17-21-51(36)10)45(9,28(3)4)26-37(59-30(6)53)41-49-35(27-60-41)39(54)48-32(25-44(7,8)43(57)58)23-31-19-20-34(47)33(46)24-31/h19-20,24,27-29,32,36-38H,11-18,21-23,25-26,47H2,1-10H3,(H,48,54)(H,50,55)(H,57,58)/t29-,32+,36+,37+,38-,45?/m0/s1
• InChIKey: TVGXYPDWKAAJQA-RFANVACJSA-N
• XLogP: 7.54
• TPSA: 184.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.16
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid (CID 168969137) is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid.

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

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

The InChIKey is TVGXYPDWKAAJQA-RFANVACJSA-N. The full InChI is InChI=1S/C45H71FN6O7S/c1-11-13-14-16-22-52(42(56)38(29(5)12-2)50-40(55)36-18-15-17-21-51(36)10)45(9,28(3)4)26-37(59-30(6)53)41-49-35(27-60-41)39(54)48-32(25-44(7,8)43(57)58)23-31-19-20-34(47)33(46)24-31/h19-20,24,27-29,32,36-38H,11-18,21-23,25-26,47H2,1-10H3,(H,48,54)(H,50,55)(H,57,58)/t29-,32+,36+,37+,38-,45?/m0/s1.

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

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid has a molecular weight of 859.16 g/mol, XLogP of 7.54, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-3,4-dimethylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-amino-3-fluorophenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).