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

C26H22F4N2O6S — CID 138480326

IUPAC(3S)-3-[[1-(1-benzothiophene-2-carbonyl)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)c2cc3ccccc3s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F4N2O6S/c27-15-10-16(28)23(30)24(22(15)29)38-12-18(33)17(11-21(34)35)31-25(36)13-5-7-32(8-6-13)26(37)20-9-14-3-1-2-4-19(14)39-20/h1-4,9-10,13,17H,5-8,11-12H2,(H,31,36)(H,34,35)/t17-/m0/s1
InChIKeyGLDZUTRBMYOCBE-KRWDZBQOSA-N
MW566.53 g/mol
LogP3.92
Rot. Bonds9

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

(3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480326) has the molecular formula C26H22F4N2O6S and a molecular weight of 566.53 g/mol. Its IUPAC name is (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480326
Molecular FormulaC26H22F4N2O6S
Molecular Weight566.53 g/mol
Exact Mass566.11
IUPAC Name(3S)-3-[[1-(1-benzothiophene-2-carbonyl)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)c2cc3ccccc3s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H22F4N2O6S/c27-15-10-16(28)23(30)24(22(15)29)38-12-18(33)17(11-21(34)35)31-25(36)13-5-7-32(8-6-13)26(37)20-9-14-3-1-2-4-19(14)39-20/h1-4,9-10,13,17H,5-8,11-12H2,(H,31,36)(H,34,35)/t17-/m0/s1
InChIKeyGLDZUTRBMYOCBE-KRWDZBQOSA-N
XLogP3.92
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1-benzoylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480059
(3S)-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]pentanoic acid
CID 138617074
(3S)-3-[[1-(5-chlorothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145968607
4-[3-Fluoro-4-[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 49779944
4-[4-[2-[(4-Fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68056829
4-[4-[2-(1-Benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,5-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 68056846
4-[3-Fluoro-4-[2-[(7-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68056858
4-[3,5-Difluoro-4-[2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68056859
4-[3-Fluoro-4-[2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68056860
4-[4-[2-(1-Benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,3-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 68057083
4-[2,5-Difluoro-4-[2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68057112
4-[2-Fluoro-4-[2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 68057127

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480326) is (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-(1-benzothiophene-2-carbonyl)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)c2cc3ccccc3s2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is GLDZUTRBMYOCBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22F4N2O6S/c27-15-10-16(28)23(30)24(22(15)29)38-12-18(33)17(11-21(34)35)31-25(36)13-5-7-32(8-6-13)26(37)20-9-14-3-1-2-4-19(14)39-20/h1-4,9-10,13,17H,5-8,11-12H2,(H,31,36)(H,34,35)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 566.53 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(1-benzothiophene-2-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).