4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

C54H56N8O6Si — CID 23984662

About 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23984662) has the molecular formula C54H56N8O6Si and a molecular weight of 941.18 g/mol. Its IUPAC name is 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23984662
• Molecular Formula: C54H56N8O6Si
• Molecular Weight: 941.18 g/mol
• Exact Mass: 940.41
• IUPAC Name: 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)c5ccc(N)cc5)cc4)c4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C54H56N8O6Si/c1-34-50(69(3,4)44-25-23-43(67-2)24-26-44)49(28-29-61-32-47(59-60-61)45(33-63)36-8-6-5-7-9-36)68-54(34)46-30-42(58-52(65)38-14-18-40(56)19-15-38)22-27-48(46)62(53(54)66)31-35-10-20-41(21-11-35)57-51(64)37-12-16-39(55)17-13-37/h5-27,30,32,34,45,49-50,63H,28-29,31,33,55-56H2,1-4H3,(H,57,64)(H,58,65)/t34-,45?,49+,50-,54+/m1/s1
• InChIKey: KAIRNTXAVCCKMG-OKGSPTOSSA-N
• XLogP: 7.93
• TPSA: 199.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.18
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23984662) is 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

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

The canonical SMILES for 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)c5ccc(N)cc5)cc4)c4ccc(NC(=O)c5ccc(N)cc5)cc43)[C@@H]2C)cc1.

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

The InChIKey is KAIRNTXAVCCKMG-OKGSPTOSSA-N. The full InChI is InChI=1S/C54H56N8O6Si/c1-34-50(69(3,4)44-25-23-43(67-2)24-26-44)49(28-29-61-32-47(59-60-61)45(33-63)36-8-6-5-7-9-36)68-54(34)46-30-42(58-52(65)38-14-18-40(56)19-15-38)22-27-48(46)62(53(54)66)31-35-10-20-41(21-11-35)57-51(64)37-12-16-39(55)17-13-37/h5-27,30,32,34,45,49-50,63H,28-29,31,33,55-56H2,1-4H3,(H,57,64)(H,58,65)/t34-,45?,49+,50-,54+/m1/s1.

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

4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 941.18 g/mol, XLogP of 7.93, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23984662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).