2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

C31H31N5O4 — CID 23738143

IUPAC2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)n1cc(-c2nc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccn3c2NC(C)(C)C)c2ccccc21
InChIInChI=1S/C31H31N5O4/c1-19(37)36-18-23(22-12-8-9-13-25(22)36)27-28(34-31(2,3)4)35-15-14-21(17-26(35)33-27)29(38)32-24(30(39)40)16-20-10-6-5-7-11-20/h5-15,17-18,24,34H,16H2,1-4H3,(H,32,38)(H,39,40)
InChIKeyCJOFVUGSPOWKJI-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.25
Rot. Bonds7

About 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 23738143) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID23738143
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)n1cc(-c2nc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccn3c2NC(C)(C)C)c2ccccc21
InChIInChI=1S/C31H31N5O4/c1-19(37)36-18-23(22-12-8-9-13-25(22)36)27-28(34-31(2,3)4)35-15-14-21(17-26(35)33-27)29(38)32-24(30(39)40)16-20-10-6-5-7-11-20/h5-15,17-18,24,34H,16H2,1-4H3,(H,32,38)(H,39,40)
InChIKeyCJOFVUGSPOWKJI-UHFFFAOYSA-N
XLogP5.25
TPSA117.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23908964
2-[[2-cyclohex-3-en-1-yl-3-(cyclohexylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
CID 23766584
2-[[3-(tert-butylamino)-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23994341
2-[(1-methylindole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 118985862
methyl 3-(tert-butylamino)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-a]pyridine-7-carboxylate
CID 138535570
N-[[3-(aminomethyl)phenyl]methyl]-3-(tert-butylamino)-2-(2-methylpropyl)imidazo[1,2-a]pyridine-7-carboxamide
CID 23819938
(2S)-3-phenyl-2-[[3-(2-phenylethyl)benzoyl]amino]propanoic acid
CID 101236602
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23936532

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (CID 23738143) is 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)n1cc(-c2nc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)ccn3c2NC(C)(C)C)c2ccccc21.
What is the InChIKey of 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is CJOFVUGSPOWKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-19(37)36-18-23(22-12-8-9-13-25(22)36)27-28(34-31(2,3)4)35-15-14-21(17-26(35)33-27)29(38)32-24(30(39)40)16-20-10-6-5-7-11-20/h5-15,17-18,24,34H,16H2,1-4H3,(H,32,38)(H,39,40).
What are the key properties of 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?
2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 537.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-acetylindol-3-yl)-3-(tert-butylamino)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23738143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).