(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C22H21N3O6 — CID 57294469

IUPAC(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@H]1C(=O)N2C1CN(C(=O)Cc1ccccc1)C2C(=O)O
InChIInChI=1S/C22H21N3O6/c26-17(13-31-15-9-5-2-6-10-15)23-19-16-12-24(20(22(29)30)25(16)21(19)28)18(27)11-14-7-3-1-4-8-14/h1-10,16,19-20H,11-13H2,(H,23,26)(H,29,30)/t16?,19-,20?/m1/s1
InChIKeyPLTDLWWGABZZGN-NQKNOSNGSA-N
MW423.43 g/mol
LogP0.26
Rot. Bonds7

About (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57294469) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57294469
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(COc1ccccc1)N[C@H]1C(=O)N2C1CN(C(=O)Cc1ccccc1)C2C(=O)O
InChIInChI=1S/C22H21N3O6/c26-17(13-31-15-9-5-2-6-10-15)23-19-16-12-24(20(22(29)30)25(16)21(19)28)18(27)11-14-7-3-1-4-8-14/h1-10,16,19-20H,11-13H2,(H,23,26)(H,29,30)/t16?,19-,20?/m1/s1
InChIKeyPLTDLWWGABZZGN-NQKNOSNGSA-N
XLogP0.26
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70594614
(6S)-3-[2-(2-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596078
benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70595100
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56979382
(6S)-3-methylsulfonyl-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596048
benzyl (6R)-3-(2,2-difluoroacetyl)-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 57052767
benzyl (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22805810
(2R,5R,6R,7R)-3,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67616456
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
(2S,3S,4S,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10904290
N,N'-dibenzylethane-1,2-diamine;bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid);octahydrate
CID 86278240

Frequently Asked Questions

What is the IUPAC name of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57294469) is (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(COc1ccccc1)N[C@H]1C(=O)N2C1CN(C(=O)Cc1ccccc1)C2C(=O)O.
What is the InChIKey of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is PLTDLWWGABZZGN-NQKNOSNGSA-N. The full InChI is InChI=1S/C22H21N3O6/c26-17(13-31-15-9-5-2-6-10-15)23-19-16-12-24(20(22(29)30)25(16)21(19)28)18(27)11-14-7-3-1-4-8-14/h1-10,16,19-20H,11-13H2,(H,23,26)(H,29,30)/t16?,19-,20?/m1/s1.
What are the key properties of (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57294469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).