(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

C23H23N3O6 — CID 70594614

IUPAC(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1ccc(CC(=O)N2CC3[C@H](NC(=O)COc4ccccc4)C(=O)N3C2C(=O)O)cc1
InChIInChI=1S/C23H23N3O6/c1-14-7-9-15(10-8-14)11-19(28)25-12-17-20(22(29)26(17)21(25)23(30)31)24-18(27)13-32-16-5-3-2-4-6-16/h2-10,17,20-21H,11-13H2,1H3,(H,24,27)(H,30,31)/t17?,20-,21?/m0/s1
InChIKeyIKFYLGVJOAHDOC-SGDIKTSBSA-N
MW437.45 g/mol
LogP0.57
Rot. Bonds7

About (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid

(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70594614) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70594614
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1ccc(CC(=O)N2CC3[C@H](NC(=O)COc4ccccc4)C(=O)N3C2C(=O)O)cc1
InChIInChI=1S/C23H23N3O6/c1-14-7-9-15(10-8-14)11-19(28)25-12-17-20(22(29)26(17)21(25)23(30)31)24-18(27)13-32-16-5-3-2-4-6-16/h2-10,17,20-21H,11-13H2,1H3,(H,24,27)(H,30,31)/t17?,20-,21?/m0/s1
InChIKeyIKFYLGVJOAHDOC-SGDIKTSBSA-N
XLogP0.57
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-(2-phenylacetyl)-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57294469
(6S)-3-[2-(2-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70596078
(6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-3-propoxycarbonyl-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56979382
benzyl (6S)-3-[2-(3-methoxyphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70595100
(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
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
(2S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59896310
N'-[2-(4-methylphenoxy)acetyl]-2-phenylacetohydrazide
CID 968398
(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
(5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56639163

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70594614) is (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1ccc(CC(=O)N2CC3[C@H](NC(=O)COc4ccccc4)C(=O)N3C2C(=O)O)cc1.
What is the InChIKey of (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IKFYLGVJOAHDOC-SGDIKTSBSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-14-7-9-15(10-8-14)11-19(28)25-12-17-20(22(29)26(17)21(25)23(30)31)24-18(27)13-32-16-5-3-2-4-6-16/h2-10,17,20-21H,11-13H2,1H3,(H,24,27)(H,30,31)/t17?,20-,21?/m0/s1.
What are the key properties of (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid?
(6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-(4-methylphenyl)acetyl]-7-oxo-6-[(2-phenoxyacetyl)amino]-1,3-diazabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70594614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).