tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

C23H31N5O7 — CID 57444861

IUPACtert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCOCCNC(=O)c1cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H31N5O7/c1-14(2)26-20-22(31)27(13-19(29)35-23(3,4)5)18(12-25-20)15-9-16(11-17(10-15)28(32)33)21(30)24-7-8-34-6/h9-12,14H,7-8,13H2,1-6H3,(H,24,30)(H,25,26)
InChIKeyKRGDTVIXMIASBF-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.36
Rot. Bonds10

About tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (PubChem CID 57444861) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
PubChem CID57444861
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCOCCNC(=O)c1cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H31N5O7/c1-14(2)26-20-22(31)27(13-19(29)35-23(3,4)5)18(12-25-20)15-9-16(11-17(10-15)28(32)33)21(30)24-7-8-34-6/h9-12,14H,7-8,13H2,1-6H3,(H,24,30)(H,25,26)
InChIKeyKRGDTVIXMIASBF-UHFFFAOYSA-N
XLogP2.36
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-5-nitropyridine-3-carboxamide
CID 54022575
methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 142232306
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid
CID 142232334
methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate
CID 101498575
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2-[6-[3-amino-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide;tert-butyl 2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-methylpropylsulfinyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
CID 159133969
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-(3-methylbutyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 157383276
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
2-(2,6-dichloro-4-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 106891666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (CID 57444861) is tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is COCCNC(=O)c1cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The InChIKey is KRGDTVIXMIASBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-14(2)26-20-22(31)27(13-19(29)35-23(3,4)5)18(12-25-20)15-9-16(11-17(10-15)28(32)33)21(30)24-7-8-34-6/h9-12,14H,7-8,13H2,1-6H3,(H,24,30)(H,25,26).
What are the key properties of tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate has a molecular weight of 489.53 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[3-(2-methoxyethylcarbamoyl)-5-nitrophenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 57444861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).