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

C25H22F5N3O7 — CID 138480175

IUPAC(3S)-3-[[1-[2-(2-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H22F5N3O7/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
InChIKeyXFPUZPYDXRYDHA-KRWDZBQOSA-N
MW571.46 g/mol
LogP2.17
Rot. Bonds9

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

(3S)-3-[[1-[2-(2-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480175) has the molecular formula C25H22F5N3O7 and a molecular weight of 571.46 g/mol. Its IUPAC name is (3S)-3-[[1-[2-(2-fluoroanilino)-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-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480175
Molecular FormulaC25H22F5N3O7
Molecular Weight571.46 g/mol
Exact Mass571.14
IUPAC Name(3S)-3-[[1-[2-(2-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1CCN(C(=O)C(=O)Nc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H22F5N3O7/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
InChIKeyXFPUZPYDXRYDHA-KRWDZBQOSA-N
XLogP2.17
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[2-(2-fluoroanilino)-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-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480175) is (3S)-3-[[1-[2-(2-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-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)Nc2ccccc2F)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-[2-(2-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is XFPUZPYDXRYDHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F5N3O7/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-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-[2-(2-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 571.46 g/mol, XLogP of 2.17, 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-fluoroanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).