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

C24H28F4N2O6 — CID 138480172

IUPAC(3S)-3-[[1-(cyclohexanecarbonyl)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)C2CCCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H28F4N2O6/c25-15-10-16(26)21(28)22(20(15)27)36-12-18(31)17(11-19(32)33)29-23(34)13-6-8-30(9-7-13)24(35)14-4-2-1-3-5-14/h10,13-14,17H,1-9,11-12H2,(H,29,34)(H,32,33)/t17-/m0/s1
InChIKeyDSOWCXXOQYCFFV-KRWDZBQOSA-N
MW516.49 g/mol
LogP2.97
Rot. Bonds9

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

(3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480172) has the molecular formula C24H28F4N2O6 and a molecular weight of 516.49 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480172
Molecular FormulaC24H28F4N2O6
Molecular Weight516.49 g/mol
Exact Mass516.19
IUPAC Name(3S)-3-[[1-(cyclohexanecarbonyl)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)C2CCCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H28F4N2O6/c25-15-10-16(26)21(28)22(20(15)27)36-12-18(31)17(11-19(32)33)29-23(34)13-6-8-30(9-7-13)24(35)14-4-2-1-3-5-14/h10,13-14,17H,1-9,11-12H2,(H,29,34)(H,32,33)/t17-/m0/s1
InChIKeyDSOWCXXOQYCFFV-KRWDZBQOSA-N
XLogP2.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480172) is (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(cyclohexanecarbonyl)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)C2CCCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is DSOWCXXOQYCFFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F4N2O6/c25-15-10-16(26)21(28)22(20(15)27)36-12-18(31)17(11-19(32)33)29-23(34)13-6-8-30(9-7-13)24(35)14-4-2-1-3-5-14/h10,13-14,17H,1-9,11-12H2,(H,29,34)(H,32,33)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 516.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(cyclohexanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).