[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

C37H42BrN3O8Si — CID 23816848

About [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

[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 (PubChem CID 23816848) has the molecular formula C37H42BrN3O8Si and a molecular weight of 764.75 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 23816848
• Molecular Formula: C37H42BrN3O8Si
• Molecular Weight: 764.75 g/mol
• Exact Mass: 763.19
• IUPAC Name: [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
• SMILES: CC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@]3(O[C@H](CC(=O)N(CCO)Cc4ccccc4)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C37H42BrN3O8Si/c1-23-35(50(3,4)47)31(19-32(44)39(15-16-42)21-25-9-6-5-7-10-25)49-37(23)29-18-27(38)13-14-30(29)40(36(37)46)22-26-11-8-12-28(17-26)41-33(45)20-34(41)48-24(2)43/h5-14,17-18,23,31,34-35,42,47H,15-16,19-22H2,1-4H3/t23-,31+,34?,35-,37+/m0/s1
• InChIKey: SCZVOHNQXZWOEW-ZZXKIXKRSA-N
• XLogP: 4.83
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(=O)OC1CC(=O)N1c1cccc(CN2C(=O)[C@]3(O[C@H](CC(=O)N(CCO)Cc4ccccc4)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)c1.

What is the InChIKey of [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?

The InChIKey is SCZVOHNQXZWOEW-ZZXKIXKRSA-N. The full InChI is InChI=1S/C37H42BrN3O8Si/c1-23-35(50(3,4)47)31(19-32(44)39(15-16-42)21-25-9-6-5-7-10-25)49-37(23)29-18-27(38)13-14-30(29)40(36(37)46)22-26-11-8-12-28(17-26)41-33(45)20-34(41)48-24(2)43/h5-14,17-18,23,31,34-35,42,47H,15-16,19-22H2,1-4H3/t23-,31+,34?,35-,37+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 764.75 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 23816848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).