benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C49H45N6O5PS — CID 154477100

IUPACbenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC[C@H](O[C@@H]1[C@H](NC(=O)c2ccccc2)CN1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CSc1nnnn1C
InChIInChI=1S/C49H45N6O5PS/c1-35(43(56)34-62-49-51-52-53-54(49)2)59-46-42(50-45(57)38-25-13-5-14-26-38)33-55(46)47(48(58)60-44(36-21-9-3-10-22-36)37-23-11-4-12-24-37)61(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35,42,44,46H,33-34H2,1-2H3,(H,50,57)/t35-,42+,46+/m0/s1
InChIKeyZJLYPGNXYPNBTC-DKVDRUBXSA-N
MW860.98 g/mol
LogP6.17
Rot. Bonds16

About benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 154477100) has the molecular formula C49H45N6O5PS and a molecular weight of 860.98 g/mol. Its IUPAC name is benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID154477100
Molecular FormulaC49H45N6O5PS
Molecular Weight860.98 g/mol
Exact Mass860.29
IUPAC Namebenzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC[C@H](O[C@@H]1[C@H](NC(=O)c2ccccc2)CN1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CSc1nnnn1C
InChIInChI=1S/C49H45N6O5PS/c1-35(43(56)34-62-49-51-52-53-54(49)2)59-46-42(50-45(57)38-25-13-5-14-26-38)33-55(46)47(48(58)60-44(36-21-9-3-10-22-36)37-23-11-4-12-24-37)61(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35,42,44,46H,33-34H2,1-2H3,(H,50,57)/t35-,42+,46+/m0/s1
InChIKeyZJLYPGNXYPNBTC-DKVDRUBXSA-N
XLogP6.17
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.98
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 154477100) is benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C[C@H](O[C@@H]1[C@H](NC(=O)c2ccccc2)CN1C(C(=O)OC(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CSc1nnnn1C.
What is the InChIKey of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is ZJLYPGNXYPNBTC-DKVDRUBXSA-N. The full InChI is InChI=1S/C49H45N6O5PS/c1-35(43(56)34-62-49-51-52-53-54(49)2)59-46-42(50-45(57)38-25-13-5-14-26-38)33-55(46)47(48(58)60-44(36-21-9-3-10-22-36)37-23-11-4-12-24-37)61(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-32,35,42,44,46H,33-34H2,1-2H3,(H,50,57)/t35-,42+,46+/m0/s1.
What are the key properties of benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 860.98 g/mol, XLogP of 6.17, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2S)-4-(1-methyltetrazol-5-yl)sulfanyl-3-oxobutan-2-yl]oxyazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 154477100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).