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

C45H49N5O8Si — CID 23845506

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

N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23845506) has the molecular formula C45H49N5O8Si and a molecular weight of 816.00 g/mol. Its IUPAC name is N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23845506
• Molecular Formula: C45H49N5O8Si
• Molecular Weight: 816.00 g/mol
• Exact Mass: 815.34
• IUPAC Name: N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-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(Cc4cccc(NC(=O)Cc5c[nH]c6ccccc56)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1
• InChI: InChI=1S/C45H49N5O8Si/c1-28-43(59(3,4)35-17-15-34(57-2)16-18-35)40(24-42(53)48-20-8-11-33(48)27-51)58-45(28)37-23-32(50(55)56)14-19-39(37)49(44(45)54)26-29-9-7-10-31(21-29)47-41(52)22-30-25-46-38-13-6-5-12-36(30)38/h5-7,9-10,12-19,21,23,25,28,33,40,43,46,51H,8,11,20,22,24,26-27H2,1-4H3,(H,47,52)/t28-,33-,40+,43-,45+/m0/s1
• InChIKey: AFEHODNRNNDATB-CDOHKLIKSA-N
• XLogP: 6.40
• TPSA: 167.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.00
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23845506) is N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-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(Cc4cccc(NC(=O)Cc5c[nH]c6ccccc56)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1.

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

The InChIKey is AFEHODNRNNDATB-CDOHKLIKSA-N. The full InChI is InChI=1S/C45H49N5O8Si/c1-28-43(59(3,4)35-17-15-34(57-2)16-18-35)40(24-42(53)48-20-8-11-33(48)27-51)58-45(28)37-23-32(50(55)56)14-19-39(37)49(44(45)54)26-29-9-7-10-31(21-29)47-41(52)22-30-25-46-38-13-6-5-12-36(30)38/h5-7,9-10,12-19,21,23,25,28,33,40,43,46,51H,8,11,20,22,24,26-27H2,1-4H3,(H,47,52)/t28-,33-,40+,43-,45+/m0/s1.

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

N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 816.00 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23845506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).