[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

C31H39N3O8Si — CID 23786733

IUPAC[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2C
InChIInChI=1S/C31H39N3O8Si/c1-19-29(43(4,5)40)25(16-26(37)33(13-14-35)18-21-9-7-6-8-10-21)42-31(19)23-15-22(11-12-24(23)32(3)30(31)39)34-27(38)17-28(34)41-20(2)36/h6-12,15,19,25,28-29,35,40H,13-14,16-18H2,1-5H3/t19-,25+,28?,29-,31+/m0/s1
InChIKeyUYPYTCSGPZFTCP-LGJGEWLGSA-N
MW609.75 g/mol
LogP2.50
Rot. Bonds9

About [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23786733) has the molecular formula C31H39N3O8Si and a molecular weight of 609.75 g/mol. Its IUPAC name is [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
PubChem CID23786733
Molecular FormulaC31H39N3O8Si
Molecular Weight609.75 g/mol
Exact Mass609.25
IUPAC Name[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2C
InChIInChI=1S/C31H39N3O8Si/c1-19-29(43(4,5)40)25(16-26(37)33(13-14-35)18-21-9-7-6-8-10-21)42-31(19)23-15-22(11-12-24(23)32(3)30(31)39)34-27(38)17-28(34)41-20(2)36/h6-12,15,19,25,28-29,35,40H,13-14,16-18H2,1-5H3/t19-,25+,28?,29-,31+/m0/s1
InChIKeyUYPYTCSGPZFTCP-LGJGEWLGSA-N
XLogP2.50
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate with MolForge

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Related Compounds

[1-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23816848
[1-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23929320
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23815664
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxo-5-(2-oxo-3,4-dihydroquinolin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872396
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956148
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-chloro-3'-[hydroxy(dimethyl)silyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23844344
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[fluoro(dimethyl)silyl]-5-iodo-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956138
[1-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-chloro-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23873668
[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
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-bromo-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-1-phenylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757499
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872947
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-iodo-3'-[(4-methoxyphenyl)-dimethylsilyl]-1,4'-dimethyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23872360

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23786733) is [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2C.
What is the InChIKey of [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is UYPYTCSGPZFTCP-LGJGEWLGSA-N. The full InChI is InChI=1S/C31H39N3O8Si/c1-19-29(43(4,5)40)25(16-26(37)33(13-14-35)18-21-9-7-6-8-10-21)42-31(19)23-15-22(11-12-24(23)32(3)30(31)39)34-27(38)17-28(34)41-20(2)36/h6-12,15,19,25,28-29,35,40H,13-14,16-18H2,1-5H3/t19-,25+,28?,29-,31+/m0/s1.
What are the key properties of [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate?
[1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 609.75 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).