3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid

C28H35N5O6 — CID 23854938

IUPAC3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1ccc(-c2nc3c(C(=O)NC(CC(=O)O)C4CCCCC4)cccn3c2NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35N5O6/c1-28(2,3)31-26-24(18-12-13-22(39-4)21(15-18)33(37)38)30-25-19(11-8-14-32(25)26)27(36)29-20(16-23(34)35)17-9-6-5-7-10-17/h8,11-15,17,20,31H,5-7,9-10,16H2,1-4H3,(H,29,36)(H,34,35)
InChIKeyXDKCGOSXXKWRTQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.28
Rot. Bonds9

About 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid

3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23854938) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23854938
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
SMILESCOc1ccc(-c2nc3c(C(=O)NC(CC(=O)O)C4CCCCC4)cccn3c2NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C28H35N5O6/c1-28(2,3)31-26-24(18-12-13-22(39-4)21(15-18)33(37)38)30-25-19(11-8-14-32(25)26)27(36)29-20(16-23(34)35)17-9-6-5-7-10-17/h8,11-15,17,20,31H,5-7,9-10,16H2,1-4H3,(H,29,36)(H,34,35)
InChIKeyXDKCGOSXXKWRTQ-UHFFFAOYSA-N
XLogP5.28
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid
CID 23883029
3-cyclohexyl-3-[[3-[(2-ethoxy-2-oxoethyl)amino]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23959823
2-[[3-(tert-butylamino)-2-phenylimidazo[1,2-a]pyridine-8-carbonyl]amino]propanoic acid
CID 23966551
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
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
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
CID 119590123
5-ethoxy-4-methoxy-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-nitrobenzamide
CID 34075368
(2S)-2-cyclohexyl-2-[(2-nitro-4-phenylbenzoyl)amino]acetic acid
CID 69350044

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid (CID 23854938) is 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid is COc1ccc(-c2nc3c(C(=O)NC(CC(=O)O)C4CCCCC4)cccn3c2NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is XDKCGOSXXKWRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-28(2,3)31-26-24(18-12-13-22(39-4)21(15-18)33(37)38)30-25-19(11-8-14-32(25)26)27(36)29-20(16-23(34)35)17-9-6-5-7-10-17/h8,11-15,17,20,31H,5-7,9-10,16H2,1-4H3,(H,29,36)(H,34,35).
What are the key properties of 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid?
3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 537.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(tert-butylamino)-2-(4-methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23854938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).