4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

C27H24ClN3O7 — CID 135205514

IUPAC4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIInChI=1S/C27H24ClN3O7/c1-36-10-9-22(26(33)30-18-6-3-16(4-7-18)27(34)35)31-14-24(37-2)21(12-25(31)32)20-11-17(28)5-8-19(20)23-13-29-15-38-23/h3-8,11-15,22H,9-10H2,1-2H3,(H,30,33)(H,34,35)/t22-/m0/s1
InChIKeySEWAOULYQTXIQF-QFIPXVFZSA-N
MW537.96 g/mol
LogP4.75
Rot. Bonds10

About 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135205514) has the molecular formula C27H24ClN3O7 and a molecular weight of 537.96 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
PubChem CID135205514
Molecular FormulaC27H24ClN3O7
Molecular Weight537.96 g/mol
Exact Mass537.13
IUPAC Name4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
SMILESCOCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIInChI=1S/C27H24ClN3O7/c1-36-10-9-22(26(33)30-18-6-3-16(4-7-18)27(34)35)31-14-24(37-2)21(12-25(31)32)20-11-17(28)5-8-19(20)23-13-29-15-38-23/h3-8,11-15,22H,9-10H2,1-2H3,(H,30,33)(H,34,35)/t22-/m0/s1
InChIKeySEWAOULYQTXIQF-QFIPXVFZSA-N
XLogP4.75
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.96
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135205514) is 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O.
What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
The InChIKey is SEWAOULYQTXIQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24ClN3O7/c1-36-10-9-22(26(33)30-18-6-3-16(4-7-18)27(34)35)31-14-24(37-2)21(12-25(31)32)20-11-17(28)5-8-19(20)23-13-29-15-38-23/h3-8,11-15,22H,9-10H2,1-2H3,(H,30,33)(H,34,35)/t22-/m0/s1.
What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?
4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 537.96 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135205514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).