3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid

C27H34N4O3 — CID 23883029

IUPAC3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2c(C(=O)NC(CC(=O)O)C3CCCCC3)cccn12
InChIInChI=1S/C27H34N4O3/c1-27(2,3)30-25-23(19-13-8-5-9-14-19)29-24-20(15-10-16-31(24)25)26(34)28-21(17-22(32)33)18-11-6-4-7-12-18/h5,8-10,13-16,18,21,30H,4,6-7,11-12,17H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyGVRURPGOVXMBNE-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.37
Rot. Bonds7

About 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23883029) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23883029
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2c(C(=O)NC(CC(=O)O)C3CCCCC3)cccn12
InChIInChI=1S/C27H34N4O3/c1-27(2,3)30-25-23(19-13-8-5-9-14-19)29-24-20(15-10-16-31(24)25)26(34)28-21(17-22(32)33)18-11-6-4-7-12-18/h5,8-10,13-16,18,21,30H,4,6-7,11-12,17H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyGVRURPGOVXMBNE-UHFFFAOYSA-N
XLogP5.37
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23883029) is 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid is CC(C)(C)Nc1c(-c2ccccc2)nc2c(C(=O)NC(CC(=O)O)C3CCCCC3)cccn12.
What is the InChIKey of 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is GVRURPGOVXMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2,3)30-25-23(19-13-8-5-9-14-19)29-24-20(15-10-16-31(24)25)26(34)28-21(17-22(32)33)18-11-6-4-7-12-18/h5,8-10,13-16,18,21,30H,4,6-7,11-12,17H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 462.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23883029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).