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

C33H38F3N3O7 — CID 138480314

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

prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate (PubChem CID 138480314) has the molecular formula C33H38F3N3O7 and a molecular weight of 645.68 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate
• PubChem CID: 138480314
• Molecular Formula: C33H38F3N3O7
• Molecular Weight: 645.68 g/mol
• Exact Mass: 645.27
• IUPAC Name: prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate
• SMILES: C=CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C1)C(=O)COc1c(C)c(F)cc(F)c1F
• InChI: InChI=1S/C33H38F3N3O7/c1-6-14-45-27(41)16-25(26(40)18-46-29-19(2)22(34)15-23(35)28(29)36)38-30(42)20-10-9-13-39(17-20)32(44)31(43)37-24-12-8-7-11-21(24)33(3,4)5/h6-8,11-12,15,20,25H,1,9-10,13-14,16-18H2,2-5H3,(H,37,43)(H,38,42)/t20-,25+/m1/s1
• InChIKey: BIZLHZMALRCIFM-NLFFAJNJSA-N
• XLogP: 4.14
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate?

The IUPAC name of prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate (CID 138480314) is prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate.

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

The canonical SMILES for prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate is C=CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)C1)C(=O)COc1c(C)c(F)cc(F)c1F.

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

The InChIKey is BIZLHZMALRCIFM-NLFFAJNJSA-N. The full InChI is InChI=1S/C33H38F3N3O7/c1-6-14-45-27(41)16-25(26(40)18-46-29-19(2)22(34)15-23(35)28(29)36)38-30(42)20-10-9-13-39(17-20)32(44)31(43)37-24-12-8-7-11-21(24)33(3,4)5/h6-8,11-12,15,20,25H,1,9-10,13-14,16-18H2,2-5H3,(H,37,43)(H,38,42)/t20-,25+/m1/s1.

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

prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate has a molecular weight of 645.68 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S)-3-[[(3R)-1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-3-carbonyl]amino]-4-oxo-5-(2,3,5-trifluoro-6-methylphenoxy)pentanoate is sourced from PubChem (CID 138480314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).