prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C46H50ClN4O6PSi — CID 58691134

IUPACprop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)NCc2cncn2C)c(Cl)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H50ClN4O6PSi/c1-7-25-56-46(55)45(58(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38)51-40(43(44(51)54)32(2)57-59(4,5)6)28-41(52)34-24-23-33(39(47)26-34)27-42(53)49-30-35-29-48-31-50(35)3/h7-24,26,29,31-32,40,43H,1,25,27-28,30H2,2-6H3,(H,49,53)/t32-,40-,43-/m1/s1
InChIKeyURPFSYQNVUGJOL-WZSSPPIUSA-N
MW849.44 g/mol
LogP6.43
Rot. Bonds17

About prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 58691134) has the molecular formula C46H50ClN4O6PSi and a molecular weight of 849.44 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
PubChem CID58691134
Molecular FormulaC46H50ClN4O6PSi
Molecular Weight849.44 g/mol
Exact Mass848.29
IUPAC Nameprop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)NCc2cncn2C)c(Cl)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H50ClN4O6PSi/c1-7-25-56-46(55)45(58(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38)51-40(43(44(51)54)32(2)57-59(4,5)6)28-41(52)34-24-23-33(39(47)26-34)27-42(53)49-30-35-29-48-31-50(35)3/h7-24,26,29,31-32,40,43H,1,25,27-28,30H2,2-6H3,(H,49,53)/t32-,40-,43-/m1/s1
InChIKeyURPFSYQNVUGJOL-WZSSPPIUSA-N
XLogP6.43
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.44
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 58691134) is prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)NCc2cncn2C)c(Cl)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
The InChIKey is URPFSYQNVUGJOL-WZSSPPIUSA-N. The full InChI is InChI=1S/C46H50ClN4O6PSi/c1-7-25-56-46(55)45(58(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38)51-40(43(44(51)54)32(2)57-59(4,5)6)28-41(52)34-24-23-33(39(47)26-34)27-42(53)49-30-35-29-48-31-50(35)3/h7-24,26,29,31-32,40,43H,1,25,27-28,30H2,2-6H3,(H,49,53)/t32-,40-,43-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?
prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 849.44 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-2-[2-[3-chloro-4-[2-[(3-methylimidazol-4-yl)methylamino]-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 58691134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).