(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide

C23H27FN4O3 — CID 69337672

IUPAC(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H](CCC)C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c1
InChIInChI=1S/C23H27FN4O3/c1-2-6-20(31-17-8-5-7-15(13-17)22(25)26)23(30)27-16-10-11-19(18(24)14-16)28-12-4-3-9-21(28)29/h5,7-8,10-11,13-14,20H,2-4,6,9,12H2,1H3,(H3,25,26)(H,27,30)/t20-/m0/s1
InChIKeyUIHRJUMEHLCYJG-FQEVSTJZSA-N
MW426.49 g/mol
LogP3.81
Rot. Bonds8

About (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide

(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide (PubChem CID 69337672) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
PubChem CID69337672
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H](CCC)C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c1
InChIInChI=1S/C23H27FN4O3/c1-2-6-20(31-17-8-5-7-15(13-17)22(25)26)23(30)27-16-10-11-19(18(24)14-16)28-12-4-3-9-21(28)29/h5,7-8,10-11,13-14,20H,2-4,6,9,12H2,1H3,(H3,25,26)(H,27,30)/t20-/m0/s1
InChIKeyUIHRJUMEHLCYJG-FQEVSTJZSA-N
XLogP3.81
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The IUPAC name of (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide (CID 69337672) is (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide is [H]/N=C(\N)c1cccc(O[C@@H](CCC)C(=O)Nc2ccc(N3CCCCC3=O)c(F)c2)c1.
What is the InChIKey of (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
The InChIKey is UIHRJUMEHLCYJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-2-6-20(31-17-8-5-7-15(13-17)22(25)26)23(30)27-16-10-11-19(18(24)14-16)28-12-4-3-9-21(28)29/h5,7-8,10-11,13-14,20H,2-4,6,9,12H2,1H3,(H3,25,26)(H,27,30)/t20-/m0/s1.
What are the key properties of (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide?
(2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide has a molecular weight of 426.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-carbamimidoylphenoxy)-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 69337672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).