prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate

C30H31F3N4O6 — CID 145399217

About prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate

prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate (PubChem CID 145399217) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate
• PubChem CID: 145399217
• Molecular Formula: C30H31F3N4O6
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.22
• IUPAC Name: prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate
• SMILES: C=CCOC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2nc3ccccc3n2C)CC1)C(=O)COc1c(C)c(F)cc(F)c1F
• InChI: InChI=1S/C30H31F3N4O6/c1-4-13-42-25(39)15-22(24(38)16-43-27-17(2)19(31)14-20(32)26(27)33)35-29(40)18-9-11-37(12-10-18)30(41)28-34-21-7-5-6-8-23(21)36(28)3/h4-8,14,18,22H,1,9-13,15-16H2,2-3H3,(H,35,40)/t22-/m0/s1
• InChIKey: KKTBRLPYDAHVTK-QFIPXVFZSA-N
• XLogP: 3.40
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate?

The IUPAC name of prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate (CID 145399217) is prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate.

What is the SMILES notation for prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate?

The canonical SMILES for prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate is C=CCOC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2nc3ccccc3n2C)CC1)C(=O)COc1c(C)c(F)cc(F)c1F.

What is the InChIKey of prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate?

The InChIKey is KKTBRLPYDAHVTK-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31F3N4O6/c1-4-13-42-25(39)15-22(24(38)16-43-27-17(2)19(31)14-20(32)26(27)33)35-29(40)18-9-11-37(12-10-18)30(41)28-34-21-7-5-6-8-23(21)36(28)3/h4-8,14,18,22H,1,9-13,15-16H2,2-3H3,(H,35,40)/t22-/m0/s1.

What are the key properties of prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate?

prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate has a molecular weight of 600.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S)-3-[[1-(1-methylbenzimidazole-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate is sourced from PubChem (CID 145399217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).