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

C56H58N4O9Si — CID 23786833

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

N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23786833) has the molecular formula C56H58N4O9Si and a molecular weight of 959.18 g/mol. Its IUPAC name is N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23786833
• Molecular Formula: C56H58N4O9Si
• Molecular Weight: 959.18 g/mol
• Exact Mass: 958.40
• IUPAC Name: N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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)N5Cc6ccccc6C[C@H]5CO)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C56H58N4O9Si/c1-35-52(70(5,6)47-26-24-46(68-4)25-27-47)50(31-51(62)59-33-40-10-8-7-9-39(40)29-43(59)34-61)69-56(35)48-30-42(58-54(64)38-15-22-45(67-3)23-16-38)19-28-49(48)60(55(56)65)32-36-11-17-41(18-12-36)57-53(63)37-13-20-44(66-2)21-14-37/h7-28,30,35,43,50,52,61H,29,31-34H2,1-6H3,(H,57,63)(H,58,64)/t35-,43-,50+,52-,56+/m0/s1
• InChIKey: FUUMLYTVXZDAJI-PSFCWFPLSA-N
• XLogP: 8.32
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.18
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23786833) is N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-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)N5Cc6ccccc6C[C@H]5CO)[C@@H]([Si](C)(C)c5ccc(OC)cc5)[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1.

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

The InChIKey is FUUMLYTVXZDAJI-PSFCWFPLSA-N. The full InChI is InChI=1S/C56H58N4O9Si/c1-35-52(70(5,6)47-26-24-46(68-4)25-27-47)50(31-51(62)59-33-40-10-8-7-9-39(40)29-43(59)34-61)69-56(35)48-30-42(58-54(64)38-15-22-45(67-3)23-16-38)19-28-49(48)60(55(56)65)32-36-11-17-41(18-12-36)57-53(63)37-13-20-44(66-2)21-14-37/h7-28,30,35,43,50,52,61H,29,31-34H2,1-6H3,(H,57,63)(H,58,64)/t35-,43-,50+,52-,56+/m0/s1.

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

N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 959.18 g/mol, XLogP of 8.32, 14 rotatable bonds, 3 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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23786833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).