[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate

C43H40N2O8S — CID 10771325

IUPAC[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)NC(COC(=O)c2ccccc2)C(Cc2ccccc2)C(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H40N2O8S/c1-30-22-24-35(25-23-30)54(50,51)44-38(28-52-42(48)33-18-10-4-11-19-33)36(26-31-14-6-2-7-15-31)40(46)45-39(29-53-43(49)34-20-12-5-13-21-34)37(41(45)47)27-32-16-8-3-9-17-32/h2-25,36-39,44H,26-29H2,1H3/t36?,37-,38?,39+/m0/s1
InChIKeyRBAUEIWKXXQIIM-RXJVAYTMSA-N
MW744.87 g/mol
LogP5.81
Rot. Bonds15

About [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate

[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (PubChem CID 10771325) has the molecular formula C43H40N2O8S and a molecular weight of 744.87 g/mol. Its IUPAC name is [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
PubChem CID10771325
Molecular FormulaC43H40N2O8S
Molecular Weight744.87 g/mol
Exact Mass744.25
IUPAC Name[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)NC(COC(=O)c2ccccc2)C(Cc2ccccc2)C(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H40N2O8S/c1-30-22-24-35(25-23-30)54(50,51)44-38(28-52-42(48)33-18-10-4-11-19-33)36(26-31-14-6-2-7-15-31)40(46)45-39(29-53-43(49)34-20-12-5-13-21-34)37(41(45)47)27-32-16-8-3-9-17-32/h2-25,36-39,44H,26-29H2,1H3/t36?,37-,38?,39+/m0/s1
InChIKeyRBAUEIWKXXQIIM-RXJVAYTMSA-N
XLogP5.81
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
CID 15857496
2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
CID 23446079
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
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(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
[(2R,3S,4R,5S)-5,6-bis[(4-methylphenyl)sulfonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 71518762
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate (CID 10771325) is [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is Cc1ccc(S(=O)(=O)NC(COC(=O)c2ccccc2)C(Cc2ccccc2)C(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
The InChIKey is RBAUEIWKXXQIIM-RXJVAYTMSA-N. The full InChI is InChI=1S/C43H40N2O8S/c1-30-22-24-35(25-23-30)54(50,51)44-38(28-52-42(48)33-18-10-4-11-19-33)36(26-31-14-6-2-7-15-31)40(46)45-39(29-53-43(49)34-20-12-5-13-21-34)37(41(45)47)27-32-16-8-3-9-17-32/h2-25,36-39,44H,26-29H2,1H3/t36?,37-,38?,39+/m0/s1.
What are the key properties of [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate?
[(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate has a molecular weight of 744.87 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[4-benzoyloxy-2-benzyl-3-[(4-methylphenyl)sulfonylamino]butanoyl]-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate is sourced from PubChem (CID 10771325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).