3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C28H27N5O7 — CID 23792219

IUPAC3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCOC(=O)CNc1c(CCc2ccccc2)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12
InChIInChI=1S/C28H27N5O7/c1-40-25(36)17-29-27-22(13-12-18-7-3-2-4-8-18)30-26-21(11-6-14-32(26)27)28(37)31-23(16-24(34)35)19-9-5-10-20(15-19)33(38)39/h2-11,14-15,23,29H,12-13,16-17H2,1H3,(H,31,37)(H,34,35)
InChIKeyUQFWRVLBFGMUJU-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.56
Rot. Bonds12

About 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23792219) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
PubChem CID23792219
Molecular FormulaC28H27N5O7
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
SMILESCOC(=O)CNc1c(CCc2ccccc2)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12
InChIInChI=1S/C28H27N5O7/c1-40-25(36)17-29-27-22(13-12-18-7-3-2-4-8-18)30-26-21(11-6-14-32(26)27)28(37)31-23(16-24(34)35)19-9-5-10-20(15-19)33(38)39/h2-11,14-15,23,29H,12-13,16-17H2,1H3,(H,31,37)(H,34,35)
InChIKeyUQFWRVLBFGMUJU-UHFFFAOYSA-N
XLogP3.56
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid with MolForge

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Related Compounds

3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23877144
3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 23996046
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(3S)-3-(4-methoxyphenyl)-3-[(3-nitrobenzoyl)amino]propanoic acid
CID 709739
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 4056260

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23792219) is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is COC(=O)CNc1c(CCc2ccccc2)nc2c(C(=O)NC(CC(=O)O)c3cccc([N+](=O)[O-])c3)cccn12.
What is the InChIKey of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
The InChIKey is UQFWRVLBFGMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O7/c1-40-25(36)17-29-27-22(13-12-18-7-3-2-4-8-18)30-26-21(11-6-14-32(26)27)28(37)31-23(16-24(34)35)19-9-5-10-20(15-19)33(38)39/h2-11,14-15,23,29H,12-13,16-17H2,1H3,(H,31,37)(H,34,35).
What are the key properties of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 545.55 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23792219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).