4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine

C43H72FN5O7S — CID 168969078

About 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine (PubChem CID 168969078) has the molecular formula C43H72FN5O7S and a molecular weight of 822.14 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine
• PubChem CID: 168969078
• Molecular Formula: C43H72FN5O7S
• Molecular Weight: 822.14 g/mol
• Exact Mass: 821.51
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine
• SMILES: CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(F)c(N)c2)CC(C)(C)C(=O)O)cs1)C(C)C.CN1CCCCC1.CO
• InChI: InChI=1S/C36H55FN4O6S.C6H13N.CH4O/c1-8-10-12-13-17-41(32(43)14-11-9-2)30(23(3)4)20-31(47-24(5)42)34-40-29(22-48-34)33(44)39-26(21-36(6,7)35(45)46)18-25-15-16-27(37)28(38)19-25;1-7-5-3-2-4-6-7;1-2/h15-16,19,22-23,26,30-31H,8-14,17-18,20-21,38H2,1-7H3,(H,39,44)(H,45,46);2-6H2,1H3;2H,1H3
• InChIKey: MQKDQEMPLBJOLS-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 175.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.14
LogP ≤ 5	8.03
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 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine (CID 168969078) is 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine.

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

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine is CCCCCCN(C(=O)CCCC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(F)c(N)c2)CC(C)(C)C(=O)O)cs1)C(C)C.CN1CCCCC1.CO.

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

The InChIKey is MQKDQEMPLBJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55FN4O6S.C6H13N.CH4O/c1-8-10-12-13-17-41(32(43)14-11-9-2)30(23(3)4)20-31(47-24(5)42)34-40-29(22-48-34)33(44)39-26(21-36(6,7)35(45)46)18-25-15-16-27(37)28(38)19-25;1-7-5-3-2-4-6-7;1-2/h15-16,19,22-23,26,30-31H,8-14,17-18,20-21,38H2,1-7H3,(H,39,44)(H,45,46);2-6H2,1H3;2H,1H3.

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

4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine has a molecular weight of 822.14 g/mol, XLogP of 8.03, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[hexyl(pentanoyl)amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(3-amino-4-fluorophenyl)-2,2-dimethylpentanoic acid;methanol;1-methylpiperidine is sourced from PubChem (CID 168969078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).