2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

C43H52N3O6PSi2 — CID 87827669

IUPAC2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CN2CCN([Si](C)(C)C)C2=O)cc1
InChIInChI=1S/C43H52N3O6PSi2/c1-31(52-55(5,6)7)39-37(29-38(47)33-25-23-32(24-26-33)30-44-27-28-45(43(44)51)54(2,3)4)46(40(39)48)41(42(49)50)53(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,31,37,39H,27-30H2,1-7H3,(H,49,50)/t31-,37-,39-/m1/s1
InChIKeyXJFKUYOHUDQSCU-AVGANRRTSA-N
MW794.05 g/mol
LogP6.61
Rot. Bonds14

About 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 87827669) has the molecular formula C43H52N3O6PSi2 and a molecular weight of 794.05 g/mol. Its IUPAC name is 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
PubChem CID87827669
Molecular FormulaC43H52N3O6PSi2
Molecular Weight794.05 g/mol
Exact Mass793.31
IUPAC Name2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CN2CCN([Si](C)(C)C)C2=O)cc1
InChIInChI=1S/C43H52N3O6PSi2/c1-31(52-55(5,6)7)39-37(29-38(47)33-25-23-32(24-26-33)30-44-27-28-45(43(44)51)54(2,3)4)46(40(39)48)41(42(49)50)53(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,31,37,39H,27-30H2,1-7H3,(H,49,50)/t31-,37-,39-/m1/s1
InChIKeyXJFKUYOHUDQSCU-AVGANRRTSA-N
XLogP6.61
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.05
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The IUPAC name of 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 87827669) is 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid.
What is the SMILES notation for 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The canonical SMILES for 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N(C(C(=O)O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1CC(=O)c1ccc(CN2CCN([Si](C)(C)C)C2=O)cc1.
What is the InChIKey of 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The InChIKey is XJFKUYOHUDQSCU-AVGANRRTSA-N. The full InChI is InChI=1S/C43H52N3O6PSi2/c1-31(52-55(5,6)7)39-37(29-38(47)33-25-23-32(24-26-33)30-44-27-28-45(43(44)51)54(2,3)4)46(40(39)48)41(42(49)50)53(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-26,31,37,39H,27-30H2,1-7H3,(H,49,50)/t31-,37-,39-/m1/s1.
What are the key properties of 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid?
2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 794.05 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-2-oxo-4-[2-oxo-2-[4-[(2-oxo-3-trimethylsilylimidazolidin-1-yl)methyl]phenyl]ethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 87827669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).