3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C28H28N4O5 — CID 23989597

IUPAC3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)CNc1c(-c2cccc(C)c2)nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccn12
InChIInChI=1S/C28H28N4O5/c1-17-7-9-19(10-8-17)22(15-24(33)34)30-28(36)21-11-12-32-23(14-21)31-26(20-6-4-5-18(2)13-20)27(32)29-16-25(35)37-3/h4-14,22,29H,15-16H2,1-3H3,(H,30,36)(H,33,34)
InChIKeyPEARCUFJAWWREH-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.15
Rot. Bonds9

About 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23989597) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23989597
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)CNc1c(-c2cccc(C)c2)nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccn12
InChIInChI=1S/C28H28N4O5/c1-17-7-9-19(10-8-17)22(15-24(33)34)30-28(36)21-11-12-32-23(14-21)31-26(20-6-4-5-18(2)13-20)27(32)29-16-25(35)37-3/h4-14,22,29H,15-16H2,1-3H3,(H,30,36)(H,33,34)
InChIKeyPEARCUFJAWWREH-UHFFFAOYSA-N
XLogP4.15
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23935948
3-[[3-(benzylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23936532
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-naphthalen-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
CID 23906339
2-[[2-(4-methoxycarbonylphenyl)-3-[(2-methoxy-2-oxoethyl)amino]imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23962066
3-[[3-(cyclohexylamino)-2-cyclopropylimidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23875749
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
ethyl 2-[(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 808590
methyl 2-[[7-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 23768915
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
2-[[3-(benzylamino)-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-methylpentanoic acid
CID 23906157
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23989597) is 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is COC(=O)CNc1c(-c2cccc(C)c2)nc2cc(C(=O)NC(CC(=O)O)c3ccc(C)cc3)ccn12.
What is the InChIKey of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is PEARCUFJAWWREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-17-7-9-19(10-8-17)22(15-24(33)34)30-28(36)21-11-12-32-23(14-21)31-26(20-6-4-5-18(2)13-20)27(32)29-16-25(35)37-3/h4-14,22,29H,15-16H2,1-3H3,(H,30,36)(H,33,34).
What are the key properties of 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 500.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methoxy-2-oxoethyl)amino]-2-(3-methylphenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23989597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).