N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

C45H50N4O6Si — CID 23817303

About N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23817303) has the molecular formula C45H50N4O6Si and a molecular weight of 771.00 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23817303
• Molecular Formula: C45H50N4O6Si
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.35
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C45H50N4O6Si/c1-29-43(56(3,4)35-19-17-34(54-2)18-20-35)40(25-42(52)48-22-10-13-33(48)28-50)55-45(29)37-24-32(47-41(51)23-31-26-46-38-15-9-8-14-36(31)38)16-21-39(37)49(44(45)53)27-30-11-6-5-7-12-30/h5-9,11-12,14-21,24,26,29,33,40,43,46,50H,10,13,22-23,25,27-28H2,1-4H3,(H,47,51)/t29-,33+,40+,43-,45+/m1/s1
• InChIKey: BFPRAIAIWMSTJX-OBHBFPOMSA-N
• XLogP: 6.49
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23817303) is N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3CCC[C@H]3CO)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(NC(=O)Cc5c[nH]c6ccccc56)cc43)[C@@H]2C)cc1.

What is the InChIKey of N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is BFPRAIAIWMSTJX-OBHBFPOMSA-N. The full InChI is InChI=1S/C45H50N4O6Si/c1-29-43(56(3,4)35-19-17-34(54-2)18-20-35)40(25-42(52)48-22-10-13-33(48)28-50)55-45(29)37-24-32(47-41(51)23-31-26-46-38-15-9-8-14-36(31)38)16-21-39(37)49(44(45)53)27-30-11-6-5-7-12-30/h5-9,11-12,14-21,24,26,29,33,40,43,46,50H,10,13,22-23,25,27-28H2,1-4H3,(H,47,51)/t29-,33+,40+,43-,45+/m1/s1.

What are the key properties of N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 771.00 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-1-benzyl-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23817303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).