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

C46H49N3O8Si — CID 23900981

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

N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23900981) has the molecular formula C46H49N3O8Si and a molecular weight of 800.00 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23900981
• Molecular Formula: C46H49N3O8Si
• Molecular Weight: 800.00 g/mol
• Exact Mass: 799.33
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1
• InChI: InChI=1S/C46H49N3O8Si/c1-29-42(58(5,6)38-21-19-37(56-4)20-22-38)41(24-25-50)57-46(29)39-27-34(48-44(52)32-12-17-36(55-3)18-13-32)14-23-40(39)49(45(46)53)28-30-8-7-9-33(26-30)47-43(51)31-10-15-35(54-2)16-11-31/h7-23,26-27,29,41-42,50H,24-25,28H2,1-6H3,(H,47,51)(H,48,52)/t29-,41+,42-,46+/m1/s1
• InChIKey: VMTQPUGOBIZQPC-NRHQDUSDSA-N
• XLogP: 7.36
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.00
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
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-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23900981) is N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CCO)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)c2)cc1.

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

The InChIKey is VMTQPUGOBIZQPC-NRHQDUSDSA-N. The full InChI is InChI=1S/C46H49N3O8Si/c1-29-42(58(5,6)38-21-19-37(56-4)20-22-38)41(24-25-50)57-46(29)39-27-34(48-44(52)32-12-17-36(55-3)18-13-32)14-23-40(39)49(45(46)53)28-30-8-7-9-33(26-30)47-43(51)31-10-15-35(54-2)16-11-31/h7-23,26-27,29,41-42,50H,24-25,28H2,1-6H3,(H,47,51)(H,48,52)/t29-,41+,42-,46+/m1/s1.

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

N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 800.00 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23900981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).