(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid

C28H31N3O2 — CID 10836891

IUPAC(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@H](CC)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33)/t23-,25-/m0/s1
InChIKeyWJHFTQKLQHZHET-ZCYQVOJMSA-N
MW441.58 g/mol
LogP5.90
Rot. Bonds8

About (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid

(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid (PubChem CID 10836891) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
PubChem CID10836891
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@H](CC)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33)/t23-,25-/m0/s1
InChIKeyWJHFTQKLQHZHET-ZCYQVOJMSA-N
XLogP5.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid (CID 10836891) is (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](c2ccccc2)[C@H](CC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
The InChIKey is WJHFTQKLQHZHET-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-23(28(32)33)25(21-10-8-7-9-11-21)22-14-12-20(13-15-22)17-31-24(6-2)30-26-18(3)16-19(4)29-27(26)31/h7-16,23,25H,5-6,17H2,1-4H3,(H,32,33)/t23-,25-/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid?
(2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid has a molecular weight of 441.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethyl]butanoic acid is sourced from PubChem (CID 10836891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).