4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

C49H54N6O7Si — CID 23816401

About 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide

4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23816401) has the molecular formula C49H54N6O7Si and a molecular weight of 867.09 g/mol. Its IUPAC name is 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• PubChem CID: 23816401
• Molecular Formula: C49H54N6O7Si
• Molecular Weight: 867.09 g/mol
• Exact Mass: 866.38
• IUPAC Name: 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
• 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)c5ccc(N)cc5)c4)c4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C49H54N6O7Si/c1-30-45(63(3,4)40-21-19-39(61-2)20-22-40)43(27-44(57)54-24-6-9-38(54)29-56)62-49(30)41-26-37(53-47(59)33-12-16-35(51)17-13-33)18-23-42(41)55(48(49)60)28-31-7-5-8-36(25-31)52-46(58)32-10-14-34(50)15-11-32/h5,7-8,10-23,25-26,30,38,43,45,56H,6,9,24,27-29,50-51H2,1-4H3,(H,52,58)(H,53,59)/t30-,38-,43+,45-,49+/m0/s1
• InChIKey: GSHDMTBSFLZGNG-CLVSALJZSA-N
• XLogP: 6.50
• TPSA: 189.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23816401) is 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide.

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

The canonical SMILES for 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide 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)c5ccc(N)cc5)c4)c4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@H]2C)cc1.

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

The InChIKey is GSHDMTBSFLZGNG-CLVSALJZSA-N. The full InChI is InChI=1S/C49H54N6O7Si/c1-30-45(63(3,4)40-21-19-39(61-2)20-22-40)43(27-44(57)54-24-6-9-38(54)29-56)62-49(30)41-26-37(53-47(59)33-12-16-35(51)17-13-33)18-23-42(41)55(48(49)60)28-31-7-5-8-36(25-31)52-46(58)32-10-14-34(50)15-11-32/h5,7-8,10-23,25-26,30,38,43,45,56H,6,9,24,27-29,50-51H2,1-4H3,(H,52,58)(H,53,59)/t30-,38-,43+,45-,49+/m0/s1.

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

4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 867.09 g/mol, XLogP of 6.50, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(3R,3'R,4'S,5'R)-1-[[3-[(4-aminobenzoyl)amino]phenyl]methyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23816401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).