4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

C37H40FN5O5Si — CID 23872873

About 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide

4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (PubChem CID 23872873) has the molecular formula C37H40FN5O5Si and a molecular weight of 681.84 g/mol. Its IUPAC name is 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• PubChem CID: 23872873
• Molecular Formula: C37H40FN5O5Si
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.28
• IUPAC Name: 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccc(NC(=O)c3ccc(N)cc3)cc1)c1ccc(NC(=O)c3ccc(N)cc3)cc12
• InChI: InChI=1S/C37H40FN5O5Si/c1-22-33(49(2,3)38)32(18-19-44)48-37(22)30-20-29(42-35(46)25-8-12-27(40)13-9-25)16-17-31(30)43(36(37)47)21-23-4-14-28(15-5-23)41-34(45)24-6-10-26(39)11-7-24/h4-17,20,22,32-33,44H,18-19,21,39-40H2,1-3H3,(H,41,45)(H,42,46)/t22-,32+,33-,37+/m0/s1
• InChIKey: OYBSJPXENDLKEM-IWVRVWGZSA-N
• XLogP: 6.06
• TPSA: 160.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide (CID 23872873) is 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCO)O[C@]12C(=O)N(Cc1ccc(NC(=O)c3ccc(N)cc3)cc1)c1ccc(NC(=O)c3ccc(N)cc3)cc12.

What is the InChIKey of 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

The InChIKey is OYBSJPXENDLKEM-IWVRVWGZSA-N. The full InChI is InChI=1S/C37H40FN5O5Si/c1-22-33(49(2,3)38)32(18-19-44)48-37(22)30-20-29(42-35(46)25-8-12-27(40)13-9-25)16-17-31(30)43(36(37)47)21-23-4-14-28(15-5-23)41-34(45)24-6-10-26(39)11-7-24/h4-17,20,22,32-33,44H,18-19,21,39-40H2,1-3H3,(H,41,45)(H,42,46)/t22-,32+,33-,37+/m0/s1.

What are the key properties of 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide?

4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide has a molecular weight of 681.84 g/mol, XLogP of 6.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[[(3R,3'R,4'S,5'R)-5-[(4-aminobenzoyl)amino]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 23872873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).