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

C24H25F4N3O7 — CID 11466885

IUPAC3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCC(=O)Nc1cccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C24H25F4N3O7/c1-3-6-18(33)29-14-7-5-8-31(24(14)37)16(4-2)23(36)30-15(10-19(34)35)17(32)11-38-22-20(27)12(25)9-13(26)21(22)28/h5,7-9,15-16H,3-4,6,10-11H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t15?,16-/m0/s1
InChIKeyCOOHVRSCFUELIN-LYKKTTPLSA-N
MW543.47 g/mol
LogP2.70
Rot. Bonds13

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

3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11466885) has the molecular formula C24H25F4N3O7 and a molecular weight of 543.47 g/mol. Its IUPAC name is 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11466885
Molecular FormulaC24H25F4N3O7
Molecular Weight543.47 g/mol
Exact Mass543.16
IUPAC Name3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCCC(=O)Nc1cccn([C@@H](CC)C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)c1=O
InChIInChI=1S/C24H25F4N3O7/c1-3-6-18(33)29-14-7-5-8-31(24(14)37)16(4-2)23(36)30-15(10-19(34)35)17(32)11-38-22-20(27)12(25)9-13(26)21(22)28/h5,7-9,15-16H,3-4,6,10-11H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t15?,16-/m0/s1
InChIKeyCOOHVRSCFUELIN-LYKKTTPLSA-N
XLogP2.70
TPSA143.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 52.70
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 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11466885) is 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCCC(=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 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is COOHVRSCFUELIN-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H25F4N3O7/c1-3-6-18(33)29-14-7-5-8-31(24(14)37)16(4-2)23(36)30-15(10-19(34)35)17(32)11-38-22-20(27)12(25)9-13(26)21(22)28/h5,7-9,15-16H,3-4,6,10-11H2,1-2H3,(H,29,33)(H,30,36)(H,34,35)/t15?,16-/m0/s1.
What are the key properties of 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 543.47 g/mol, XLogP of 2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[3-(butanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11466885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).