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

C25H22ClF4N3O7 — CID 138480124

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

(3S)-3-[[1-[2-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480124) has the molecular formula C25H22ClF4N3O7 and a molecular weight of 587.91 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[2-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480124
• Molecular Formula: C25H22ClF4N3O7
• Molecular Weight: 587.91 g/mol
• Exact Mass: 587.11
• IUPAC Name: (3S)-3-[[1-[2-(2-chloroanilino)-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)Nc2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H22ClF4N3O7/c26-13-3-1-2-4-16(13)31-24(38)25(39)33-7-5-12(6-8-33)23(37)32-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h1-4,9,12,17H,5-8,10-11H2,(H,31,38)(H,32,37)(H,35,36)/t17-/m0/s1
• InChIKey: WHSBYNDIABSKPL-KRWDZBQOSA-N
• XLogP: 2.68
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.91
LogP ≤ 5	2.68
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-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-[2-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480124) is (3S)-3-[[1-[2-(2-chloroanilino)-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-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[1-[2-(2-chloroanilino)-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)Nc2ccccc2Cl)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is WHSBYNDIABSKPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22ClF4N3O7/c26-13-3-1-2-4-16(13)31-24(38)25(39)33-7-5-12(6-8-33)23(37)32-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h1-4,9,12,17H,5-8,10-11H2,(H,31,38)(H,32,37)(H,35,36)/t17-/m0/s1.

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

(3S)-3-[[1-[2-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 587.91 g/mol, XLogP of 2.68, 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-(2-chloroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).