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

C23H23F4N3O7 — CID 42602253

IUPAC(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(=O)Nc1cccn([C@@H](CC)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C23H23F4N3O7/c1-3-15(30-7-5-6-13(23(30)36)28-17(32)4-2)22(35)29-14(9-18(33)34)16(31)10-37-21-19(26)11(24)8-12(25)20(21)27/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t14-,15-/m0/s1
InChIKeyMLQUMDDGQXJMRT-GJZGRUSLSA-N
MW529.44 g/mol
LogP2.31
Rot. Bonds12

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

(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602253) has the molecular formula C23H23F4N3O7 and a molecular weight of 529.44 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID42602253
Molecular FormulaC23H23F4N3O7
Molecular Weight529.44 g/mol
Exact Mass529.15
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(=O)Nc1cccn([C@@H](CC)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C23H23F4N3O7/c1-3-15(30-7-5-6-13(23(30)36)28-17(32)4-2)22(35)29-14(9-18(33)34)16(31)10-37-21-19(26)11(24)8-12(25)20(21)27/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t14-,15-/m0/s1
InChIKeyMLQUMDDGQXJMRT-GJZGRUSLSA-N
XLogP2.31
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602253) is (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(=O)Nc1cccn([C@@H](CC)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is MLQUMDDGQXJMRT-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23F4N3O7/c1-3-15(30-7-5-6-13(23(30)36)28-17(32)4-2)22(35)29-14(9-18(33)34)16(31)10-37-21-19(26)11(24)8-12(25)20(21)27/h5-8,14-15H,3-4,9-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/t14-,15-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 529.44 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).