N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C47H50N4O9Si — CID 23901286

About N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23901286) has the molecular formula C47H50N4O9Si and a molecular weight of 843.02 g/mol. Its IUPAC name is N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23901286
• Molecular Formula: C47H50N4O9Si
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.33
• IUPAC Name: N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4cc([N+](=O)[O-])ccc43)cc2)cc1
• InChI: InChI=1S/C47H50N4O9Si/c1-31-44(61(4,5)39-22-20-38(59-3)21-23-39)42(28-43(53)49(25-26-52)29-32-9-7-6-8-10-32)60-47(31)40-27-36(51(56)57)17-24-41(40)50(46(47)55)30-33-11-15-35(16-12-33)48-45(54)34-13-18-37(58-2)19-14-34/h6-24,27,31,42,44,52H,25-26,28-30H2,1-5H3,(H,48,54)/t31-,42+,44-,47+/m0/s1
• InChIKey: LZQJKRSEEPLSNP-ZIYUXNASSA-N
• XLogP: 7.04
• TPSA: 160.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23901286) is N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CC(=O)N(CCO)Cc5ccccc5)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4cc([N+](=O)[O-])ccc43)cc2)cc1.

What is the InChIKey of N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is LZQJKRSEEPLSNP-ZIYUXNASSA-N. The full InChI is InChI=1S/C47H50N4O9Si/c1-31-44(61(4,5)39-22-20-38(59-3)21-23-39)42(28-43(53)49(25-26-52)29-32-9-7-6-8-10-32)60-47(31)40-27-36(51(56)57)17-24-41(40)50(46(47)55)30-33-11-15-35(16-12-33)48-45(54)34-13-18-37(58-2)19-14-34/h6-24,27,31,42,44,52H,25-26,28-30H2,1-5H3,(H,48,54)/t31-,42+,44-,47+/m0/s1.

What are the key properties of N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 843.02 g/mol, XLogP of 7.04, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23901286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).