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

C23H26F4N2O6 — CID 138480333

IUPAC(3S)-3-[[1-(cyclopentanecarbonyl)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)C2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H26F4N2O6/c24-14-9-15(25)20(27)21(19(14)26)35-11-17(30)16(10-18(31)32)28-22(33)12-5-7-29(8-6-12)23(34)13-3-1-2-4-13/h9,12-13,16H,1-8,10-11H2,(H,28,33)(H,31,32)/t16-/m0/s1
InChIKeySMSXYLBFNBZZMQ-INIZCTEOSA-N
MW502.46 g/mol
LogP2.58
Rot. Bonds9

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

(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480333) has the molecular formula C23H26F4N2O6 and a molecular weight of 502.46 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480333
Molecular FormulaC23H26F4N2O6
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name(3S)-3-[[1-(cyclopentanecarbonyl)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)C2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H26F4N2O6/c24-14-9-15(25)20(27)21(19(14)26)35-11-17(30)16(10-18(31)32)28-22(33)12-5-7-29(8-6-12)23(34)13-3-1-2-4-13/h9,12-13,16H,1-8,10-11H2,(H,28,33)(H,31,32)/t16-/m0/s1
InChIKeySMSXYLBFNBZZMQ-INIZCTEOSA-N
XLogP2.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 52.58
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-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480333) is (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(cyclopentanecarbonyl)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)C2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is SMSXYLBFNBZZMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26F4N2O6/c24-14-9-15(25)20(27)21(19(14)26)35-11-17(30)16(10-18(31)32)28-22(33)12-5-7-29(8-6-12)23(34)13-3-1-2-4-13/h9,12-13,16H,1-8,10-11H2,(H,28,33)(H,31,32)/t16-/m0/s1.
What are the key properties of (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 502.46 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).