N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C46H47N3O8Si — CID 23845430

About N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23845430) has the molecular formula C46H47N3O8Si and a molecular weight of 797.98 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 23845430
• Molecular Formula: C46H47N3O8Si
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.31
• IUPAC Name: N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
• SMILES: COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2Cc1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C46H47N3O8Si/c1-30-43(58(3,4)54)41(27-42(51)47(24-25-50)28-31-12-6-5-7-13-31)57-46(30)36-26-34(55-2)22-23-37(36)48(45(46)53)29-32-18-20-33(21-19-32)49-38-15-9-11-17-40(38)56-39-16-10-8-14-35(39)44(49)52/h5-23,26,30,41,43,50,54H,24-25,27-29H2,1-4H3/t30-,41+,43-,46+/m0/s1
• InChIKey: GVNGBIAKAFVGCB-ZDIOVMMESA-N
• XLogP: 7.54
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	7.54
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 N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23845430) is N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is COc1ccc2c(c1)[C@@]1(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)O)[C@@H]1C)C(=O)N2Cc1ccc(N2C(=O)c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is GVNGBIAKAFVGCB-ZDIOVMMESA-N. The full InChI is InChI=1S/C46H47N3O8Si/c1-30-43(58(3,4)54)41(27-42(51)47(24-25-50)28-31-12-6-5-7-13-31)57-46(30)36-26-34(55-2)22-23-37(36)48(45(46)53)29-32-18-20-33(21-19-32)49-38-15-9-11-17-40(38)56-39-16-10-8-14-35(39)44(49)52/h5-23,26,30,41,43,50,54H,24-25,27-29H2,1-4H3/t30-,41+,43-,46+/m0/s1.

What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 797.98 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-5-methoxy-4'-methyl-2-oxo-1-[[4-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23845430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).