3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H23F4N3O8 — CID 72759071

IUPAC3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)COC)c1=O
InChIInChI=1S/C23H23F4N3O8/c1-3-15(30-6-4-5-13(23(30)36)28-17(32)10-37-2)22(35)29-14(8-18(33)34)16(31)9-38-21-19(26)11(24)7-12(25)20(21)27/h4-7,14-15H,3,8-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)
InChIKeyOLBNRFXZJWGPAZ-UHFFFAOYSA-N
MW545.44 g/mol
LogP1.55
Rot. Bonds13

About 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 72759071) has the molecular formula C23H23F4N3O8 and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID72759071
Molecular FormulaC23H23F4N3O8
Molecular Weight545.44 g/mol
Exact Mass545.14
IUPAC Name3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)COC)c1=O
InChIInChI=1S/C23H23F4N3O8/c1-3-15(30-6-4-5-13(23(30)36)28-17(32)10-37-2)22(35)29-14(8-18(33)34)16(31)9-38-21-19(26)11(24)7-12(25)20(21)27/h4-7,14-15H,3,8-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)
InChIKeyOLBNRFXZJWGPAZ-UHFFFAOYSA-N
XLogP1.55
TPSA153.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 51.55
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 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 72759071) is 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)COC)c1=O.
What is the InChIKey of 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is OLBNRFXZJWGPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O8/c1-3-15(30-6-4-5-13(23(30)36)28-17(32)10-37-2)22(35)29-14(8-18(33)34)16(31)9-38-21-19(26)11(24)7-12(25)20(21)27/h4-7,14-15H,3,8-10H2,1-2H3,(H,28,32)(H,29,35)(H,33,34).
What are the key properties of 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 545.44 g/mol, XLogP of 1.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 72759071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).