[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C43H47FN6O9Si — CID 23901038

IUPAC[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@@]3(O[C@@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@H]([Si](C)(C)F)[C@H]3C)c3cc(N4C(=O)CC4OC(C)=O)ccc32)c1
InChIInChI=1S/C43H47FN6O9Si/c1-25-41(60(4,5)44)36(16-17-47-23-34(45-46-47)32(24-51)29-11-7-6-8-12-29)59-43(25)33-19-31(50-38(55)21-40(50)58-27(3)53)14-15-35(33)48(42(43)56)22-28-10-9-13-30(18-28)49-37(54)20-39(49)57-26(2)52/h6-15,18-19,23,25,32,36,39-41,51H,16-17,20-22,24H2,1-5H3/t25-,32?,36+,39?,40?,41-,43+/m1/s1
InChIKeySQSFNXXLIOTIEN-LHZGTBDKSA-N
MW838.97 g/mol
LogP5.07
Rot. Bonds13

About [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23901038) has the molecular formula C43H47FN6O9Si and a molecular weight of 838.97 g/mol. Its IUPAC name is [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
PubChem CID23901038
Molecular FormulaC43H47FN6O9Si
Molecular Weight838.97 g/mol
Exact Mass838.32
IUPAC Name[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@@]3(O[C@@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@H]([Si](C)(C)F)[C@H]3C)c3cc(N4C(=O)CC4OC(C)=O)ccc32)c1
InChIInChI=1S/C43H47FN6O9Si/c1-25-41(60(4,5)44)36(16-17-47-23-34(45-46-47)32(24-51)29-11-7-6-8-12-29)59-43(25)33-19-31(50-38(55)21-40(50)58-27(3)53)14-15-35(33)48(42(43)56)22-28-10-9-13-30(18-28)49-37(54)20-39(49)57-26(2)52/h6-15,18-19,23,25,32,36,39-41,51H,16-17,20-22,24H2,1-5H3/t25-,32?,36+,39?,40?,41-,43+/m1/s1
InChIKeySQSFNXXLIOTIEN-LHZGTBDKSA-N
XLogP5.07
TPSA173.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.97
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate with MolForge

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Related Compounds

[1-[3-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23817110
[1-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23816022
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23844972
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23787586
[1-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23757883
5-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23787435
(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23759268
[1-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23872627
(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23845373
[1-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
CID 23759462
N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23901691
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxopiperazin-1-yl)-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23900881

Frequently Asked Questions

What is the IUPAC name of [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23901038) is [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@@]3(O[C@@H](CCn4cc(C(CO)c5ccccc5)nn4)[C@H]([Si](C)(C)F)[C@H]3C)c3cc(N4C(=O)CC4OC(C)=O)ccc32)c1.
What is the InChIKey of [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is SQSFNXXLIOTIEN-LHZGTBDKSA-N. The full InChI is InChI=1S/C43H47FN6O9Si/c1-25-41(60(4,5)44)36(16-17-47-23-34(45-46-47)32(24-51)29-11-7-6-8-12-29)59-43(25)33-19-31(50-38(55)21-40(50)58-27(3)53)14-15-35(33)48(42(43)56)22-28-10-9-13-30(18-28)49-37(54)20-39(49)57-26(2)52/h6-15,18-19,23,25,32,36,39-41,51H,16-17,20-22,24H2,1-5H3/t25-,32?,36+,39?,40?,41-,43+/m1/s1.
What are the key properties of [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
[1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 838.97 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,3'S,4'R,5'S)-1-[[3-(2-acetyloxy-4-oxoazetidin-1-yl)phenyl]methyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23901038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).