benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C39H39N2O5PS — CID 88771169

IUPACbenzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CC(=S)C(NC(C)=O)[C@@H]1C(C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39N2O5PS/c1-5-32(48)34(40-27(2)42)35-33(39(3,4)45)36(43)41(35)37(38(44)46-26-28-18-10-6-11-19-28)47(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,33-35,45H,1,26H2,2-4H3,(H,40,42)/t33?,34?,35-/m0/s1
InChIKeyRPQHCYDLYGKZSH-YLNHBKTGSA-N
MW678.79 g/mol
LogP4.51
Rot. Bonds12

About benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88771169) has the molecular formula C39H39N2O5PS and a molecular weight of 678.79 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID88771169
Molecular FormulaC39H39N2O5PS
Molecular Weight678.79 g/mol
Exact Mass678.23
IUPAC Namebenzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CC(=S)C(NC(C)=O)[C@@H]1C(C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39N2O5PS/c1-5-32(48)34(40-27(2)42)35-33(39(3,4)45)36(43)41(35)37(38(44)46-26-28-18-10-6-11-19-28)47(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,33-35,45H,1,26H2,2-4H3,(H,40,42)/t33?,34?,35-/m0/s1
InChIKeyRPQHCYDLYGKZSH-YLNHBKTGSA-N
XLogP4.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.79
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 54112582
methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374
benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 173434949
(4-methoxyphenyl)methyl 2-[(2R,3S)-2-[(2R)-4-acetyloxy-3-oxobutan-2-yl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 15708792
benzyl 2-[2-oxo-4-(2-pyrimidin-2-yl-2-sulfanylideneethyl)azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20545059
benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
CID 101206665
(4-methoxyphenyl)methyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-3-oxo-4-trityloxybutan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10931100
prop-2-enyl 2-[(3S,4R)-2-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-4-tritylsulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 56614977
(4-methoxyphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-(3-hydroxy-2-oxo-3-phenylpropyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10508935
(4-nitrophenyl)methyl 2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57199795
benzyl 2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-[2-(2,2,2-trichloroethoxycarbonyloxy)acetyl]sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 20530279
(4-nitrophenyl)methyl 2-[3-(1-acetyloxyethyl)-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88695989

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88771169) is benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CC(=S)C(NC(C)=O)[C@@H]1C(C(C)(C)O)C(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is RPQHCYDLYGKZSH-YLNHBKTGSA-N. The full InChI is InChI=1S/C39H39N2O5PS/c1-5-32(48)34(40-27(2)42)35-33(39(3,4)45)36(43)41(35)37(38(44)46-26-28-18-10-6-11-19-28)47(29-20-12-7-13-21-29,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,33-35,45H,1,26H2,2-4H3,(H,40,42)/t33?,34?,35-/m0/s1.
What are the key properties of benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 678.79 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88771169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).