(3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid

C34H40F3N3O7 — CID 145399365

About (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid

(3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid (PubChem CID 145399365) has the molecular formula C34H40F3N3O7 and a molecular weight of 659.70 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid
• PubChem CID: 145399365
• Molecular Formula: C34H40F3N3O7
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.28
• IUPAC Name: (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid
• SMILES: CCC/C=C/c1c(F)cc(F)c(F)c1OCC(=O)[C@H](CC(=O)O)NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)CC1
• InChI: InChI=1S/C34H40F3N3O7/c1-5-6-7-10-21-23(35)17-24(36)29(37)30(21)47-19-27(41)26(18-28(42)43)39-31(44)20-13-15-40(16-14-20)33(46)32(45)38-25-12-9-8-11-22(25)34(2,3)4/h7-12,17,20,26H,5-6,13-16,18-19H2,1-4H3,(H,38,45)(H,39,44)(H,42,43)/b10-7+/t26-/m0/s1
• InChIKey: MTBLKUXRNFKCQX-ZRFNAWPJSA-N
• XLogP: 5.00
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid?

The IUPAC name of (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid (CID 145399365) is (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid.

What is the SMILES notation for (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid?

The canonical SMILES for (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid is CCC/C=C/c1c(F)cc(F)c(F)c1OCC(=O)[C@H](CC(=O)O)NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2C(C)(C)C)CC1.

What is the InChIKey of (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid?

The InChIKey is MTBLKUXRNFKCQX-ZRFNAWPJSA-N. The full InChI is InChI=1S/C34H40F3N3O7/c1-5-6-7-10-21-23(35)17-24(36)29(37)30(21)47-19-27(41)26(18-28(42)43)39-31(44)20-13-15-40(16-14-20)33(46)32(45)38-25-12-9-8-11-22(25)34(2,3)4/h7-12,17,20,26H,5-6,13-16,18-19H2,1-4H3,(H,38,45)(H,39,44)(H,42,43)/b10-7+/t26-/m0/s1.

What are the key properties of (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid?

(3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid has a molecular weight of 659.70 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[2-(2-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-[2,3,5-trifluoro-6-[(E)-pent-1-enyl]phenoxy]pentanoic acid is sourced from PubChem (CID 145399365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).