[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate

C26H28N4O8 — CID 129438935

IUPAC[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate
SMILESCCOC(=O)NN1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@@H]1[C@@H]1ON=C[C@@H](OC(=O)c2ccccc2)[C@]1(C)O
InChIInChI=1S/C26H28N4O8/c1-3-36-25(34)29-30-21(20(23(30)32)28-19(31)14-16-10-6-4-7-11-16)22-26(2,35)18(15-27-38-22)37-24(33)17-12-8-5-9-13-17/h4-13,15,18,20-22,35H,3,14H2,1-2H3,(H,28,31)(H,29,34)/t18-,20-,21-,22+,26+/m1/s1
InChIKeyJKJLYZRIEACNJL-AEVFZYLXSA-N
MW524.53 g/mol
LogP0.95
Rot. Bonds8

About [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate

[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate (PubChem CID 129438935) has the molecular formula C26H28N4O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate.

Molecular Properties

Compound Name[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate
PubChem CID129438935
Molecular FormulaC26H28N4O8
Molecular Weight524.53 g/mol
Exact Mass524.19
IUPAC Name[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate
SMILESCCOC(=O)NN1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@@H]1[C@@H]1ON=C[C@@H](OC(=O)c2ccccc2)[C@]1(C)O
InChIInChI=1S/C26H28N4O8/c1-3-36-25(34)29-30-21(20(23(30)32)28-19(31)14-16-10-6-4-7-11-16)22-26(2,35)18(15-27-38-22)37-24(33)17-12-8-5-9-13-17/h4-13,15,18,20-22,35H,3,14H2,1-2H3,(H,28,31)(H,29,34)/t18-,20-,21-,22+,26+/m1/s1
InChIKeyJKJLYZRIEACNJL-AEVFZYLXSA-N
XLogP0.95
TPSA155.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(5-benzoyloxy-1,4,6-trihydroxycyclohex-2-en-1-yl)methyl benzoate
CID 14186980
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
pyridine-3-carbonyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14544455
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
2-(2-ethoxyethoxy)ethyl [(6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]iodanuidylformate
CID 147677735
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;molecular hydrogen
CID 173164617
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate?
The IUPAC name of [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate (CID 129438935) is [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate.
What is the SMILES notation for [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate?
The canonical SMILES for [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate is CCOC(=O)NN1C(=O)[C@H](NC(=O)Cc2ccccc2)[C@@H]1[C@@H]1ON=C[C@@H](OC(=O)c2ccccc2)[C@]1(C)O.
What is the InChIKey of [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate?
The InChIKey is JKJLYZRIEACNJL-AEVFZYLXSA-N. The full InChI is InChI=1S/C26H28N4O8/c1-3-36-25(34)29-30-21(20(23(30)32)28-19(31)14-16-10-6-4-7-11-16)22-26(2,35)18(15-27-38-22)37-24(33)17-12-8-5-9-13-17/h4-13,15,18,20-22,35H,3,14H2,1-2H3,(H,28,31)(H,29,34)/t18-,20-,21-,22+,26+/m1/s1.
What are the key properties of [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate?
[(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate has a molecular weight of 524.53 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-6-[(2R,3R)-1-(ethoxycarbonylamino)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-2-yl]-5-hydroxy-5-methyl-4,6-dihydrooxazin-4-yl] benzoate is sourced from PubChem (CID 129438935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).