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

C30H28ClN3O7 — CID 135205983

IUPAC4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid
SMILESCOc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1
InChIInChI=1S/C30H28ClN3O7/c1-39-27-16-34(28(35)14-24(27)23-12-19(31)7-10-22(23)26-15-32-17-41-26)25(13-21-4-2-3-11-40-21)29(36)33-20-8-5-18(6-9-20)30(37)38/h5-10,12,14-17,21,25H,2-4,11,13H2,1H3,(H,33,36)(H,37,38)/t21-,25?/m0/s1
InChIKeyDIXCLZVJKSCYHJ-BWDMCYIDSA-N
MW578.02 g/mol
LogP5.67
Rot. Bonds9

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

4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid (PubChem CID 135205983) has the molecular formula C30H28ClN3O7 and a molecular weight of 578.02 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid
PubChem CID135205983
Molecular FormulaC30H28ClN3O7
Molecular Weight578.02 g/mol
Exact Mass577.16
IUPAC Name4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid
SMILESCOc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1
InChIInChI=1S/C30H28ClN3O7/c1-39-27-16-34(28(35)14-24(27)23-12-19(31)7-10-22(23)26-15-32-17-41-26)25(13-21-4-2-3-11-40-21)29(36)33-20-8-5-18(6-9-20)30(37)38/h5-10,12,14-17,21,25H,2-4,11,13H2,1H3,(H,33,36)(H,37,38)/t21-,25?/m0/s1
InChIKeyDIXCLZVJKSCYHJ-BWDMCYIDSA-N
XLogP5.67
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid (CID 135205983) is 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid is COc1cn(C(C[C@@H]2CCCCO2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1-c1cnco1.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid?
The InChIKey is DIXCLZVJKSCYHJ-BWDMCYIDSA-N. The full InChI is InChI=1S/C30H28ClN3O7/c1-39-27-16-34(28(35)14-24(27)23-12-19(31)7-10-22(23)26-15-32-17-41-26)25(13-21-4-2-3-11-40-21)29(36)33-20-8-5-18(6-9-20)30(37)38/h5-10,12,14-17,21,25H,2-4,11,13H2,1H3,(H,33,36)(H,37,38)/t21-,25?/m0/s1.
What are the key properties of 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid?
4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid has a molecular weight of 578.02 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-[(2S)-oxan-2-yl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 135205983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).