4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H25F4N3O8S — CID 11455974

IUPAC4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCS(=O)(=O)Nc1cccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C23H25F4N3O8S/c1-3-8-39(36,37)29-14-6-5-7-30(23(14)35)16(4-2)22(34)28-15(10-18(32)33)17(31)11-38-21-19(26)12(24)9-13(25)20(21)27/h5-7,9,15-16,29H,3-4,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t15?,16-/m0/s1
InChIKeyARTMIRNOSHQCJJ-LYKKTTPLSA-N
MW579.53 g/mol
LogP2.12
Rot. Bonds14

About 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11455974) has the molecular formula C23H25F4N3O8S and a molecular weight of 579.53 g/mol. Its IUPAC name is 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11455974
Molecular FormulaC23H25F4N3O8S
Molecular Weight579.53 g/mol
Exact Mass579.13
IUPAC Name4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCS(=O)(=O)Nc1cccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C23H25F4N3O8S/c1-3-8-39(36,37)29-14-6-5-7-30(23(14)35)16(4-2)22(34)28-15(10-18(32)33)17(31)11-38-21-19(26)12(24)9-13(25)20(21)27/h5-7,9,15-16,29H,3-4,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t15?,16-/m0/s1
InChIKeyARTMIRNOSHQCJJ-LYKKTTPLSA-N
XLogP2.12
TPSA160.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11455974) is 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCCS(=O)(=O)Nc1cccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O.
What is the InChIKey of 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is ARTMIRNOSHQCJJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H25F4N3O8S/c1-3-8-39(36,37)29-14-6-5-7-30(23(14)35)16(4-2)22(34)28-15(10-18(32)33)17(31)11-38-21-19(26)12(24)9-13(25)20(21)27/h5-7,9,15-16,29H,3-4,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t15?,16-/m0/s1.
What are the key properties of 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 579.53 g/mol, XLogP of 2.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[(2S)-2-[2-oxo-3-(propylsulfonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11455974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).