2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide

C19H22N6O3 — CID 166061089

IUPAC2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H22N6O3/c20-18(22-17(26)11-23-9-8-21-13-23)16-7-6-15-10-24(16)19(27)25(15)28-12-14-4-2-1-3-5-14/h1-5,8-9,13,15-16H,6-7,10-12H2,(H2,20,22,26)/t15-,16+/m1/s1
InChIKeyGXJSEMLPAFWMCS-CVEARBPZSA-N
MW382.42 g/mol
LogP1.38
Rot. Bonds6

About 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide

2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide (PubChem CID 166061089) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide.

Molecular Properties

Compound Name2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
PubChem CID166061089
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C19H22N6O3/c20-18(22-17(26)11-23-9-8-21-13-23)16-7-6-15-10-24(16)19(27)25(15)28-12-14-4-2-1-3-5-14/h1-5,8-9,13,15-16H,6-7,10-12H2,(H2,20,22,26)/t15-,16+/m1/s1
InChIKeyGXJSEMLPAFWMCS-CVEARBPZSA-N
XLogP1.38
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-5-phenyl-2,3-dihydro-1,2,4-oxadiazole-3-carboxamide
CID 134380293
N-[(4-fluorophenyl)methoxy]-2-[(2-methylimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 136530415
N-[(4-fluorophenyl)methoxy]-3-(1-methylimidazol-2-yl)pyrrolidine-1-carboxamide
CID 136530417
2(R)-[(N-benzyloxyamino)-methyl]-hexanoic acid-[2,2-dimethyl-1(S)-(1-methyl-1H-imidazole-2-carbonyl)-propyl]-amide
CID 21305259
N-[3,3-dimethyl-1-(1-methylimidazol-2-yl)-1-oxobutan-2-yl]-2-[(phenylmethoxyamino)methyl]hexanamide
CID 22733554
Benzyl 4-[[(1-methylimidazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933600
(2S,5R)-6-(benzyloxy)-N-[(1-methyl-1H-imidazol-5-yl)methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693977
N-[1-(1H-imidazol-2-yl)-2-phenylethyl]-N-phenylmethoxyformamide
CID 88383726
N-[1-(1H-imidazol-2-yl)-3-methylbutyl]-N-phenylmethoxyformamide
CID 88383733
(2S)-2-[[2-ethylbutyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
CID 90785580
(2S)-2-[[(2-imidazol-1-ylacetyl)-[(2S)-2-methylbutyl]amino]-(4-methylpentanoyl)amino]-5-phenyl-N-phenylmethoxypent-4-enamide
CID 91060455
(2S,5R)-N-(2-imidazol-1-ylethoxy)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 117988537

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The IUPAC name of 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide (CID 166061089) is 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide.
What is the SMILES notation for 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The canonical SMILES for 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide is [H]/N=C(\NC(=O)Cn1ccnc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
The InChIKey is GXJSEMLPAFWMCS-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N6O3/c20-18(22-17(26)11-23-9-8-21-13-23)16-7-6-15-10-24(16)19(27)25(15)28-12-14-4-2-1-3-5-14/h1-5,8-9,13,15-16H,6-7,10-12H2,(H2,20,22,26)/t15-,16+/m1/s1.
What are the key properties of 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide?
2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-N-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide is sourced from PubChem (CID 166061089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).