(3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H23F4N3O7 — CID 138480234

About (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480234) has the molecular formula C25H23F4N3O7 and a molecular weight of 553.47 g/mol. Its IUPAC name is (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480234
• Molecular Formula: C25H23F4N3O7
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.15
• IUPAC Name: (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H23F4N3O7/c26-15-10-16(27)21(29)22(20(15)28)39-12-18(33)17(11-19(34)35)31-23(36)13-6-8-32(9-7-13)25(38)24(37)30-14-4-2-1-3-5-14/h1-5,10,13,17H,6-9,11-12H2,(H,30,37)(H,31,36)(H,34,35)/t17-/m0/s1
• InChIKey: UKCKLSJYMFQXMA-KRWDZBQOSA-N
• XLogP: 2.03
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	2.03
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-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480234) is (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is UKCKLSJYMFQXMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F4N3O7/c26-15-10-16(27)21(29)22(20(15)28)39-12-18(33)17(11-19(34)35)31-23(36)13-6-8-32(9-7-13)25(38)24(37)30-14-4-2-1-3-5-14/h1-5,10,13,17H,6-9,11-12H2,(H,30,37)(H,31,36)(H,34,35)/t17-/m0/s1.

What are the key properties of (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 553.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(2-anilino-2-oxoacetyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).