(2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

C37H44ClN5O6Si — CID 23817004

About (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

(2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (PubChem CID 23817004) has the molecular formula C37H44ClN5O6Si and a molecular weight of 718.33 g/mol. Its IUPAC name is (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
• PubChem CID: 23817004
• Molecular Formula: C37H44ClN5O6Si
• Molecular Weight: 718.33 g/mol
• Exact Mass: 717.27
• IUPAC Name: (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C37H44ClN5O6Si/c1-23-34(50(4,5)30-13-11-29(48-3)12-14-30)33(16-18-42-22-28(17-19-44)40-41-42)49-37(23)31-20-26(38)8-15-32(31)43(36(37)47)21-25-6-9-27(10-7-25)39-35(46)24(2)45/h6-15,20,22-24,33-34,44-45H,16-19,21H2,1-5H3,(H,39,46)/t23-,24+,33+,34-,37+/m1/s1
• InChIKey: GIRQREFQOCCLSJ-VJJWZPKGSA-N
• XLogP: 4.65
• TPSA: 139.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.33
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (CID 23817004) is (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccc(NC(=O)[C@H](C)O)cc4)c4ccc(Cl)cc43)[C@@H]2C)cc1.

What is the InChIKey of (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?

The InChIKey is GIRQREFQOCCLSJ-VJJWZPKGSA-N. The full InChI is InChI=1S/C37H44ClN5O6Si/c1-23-34(50(4,5)30-13-11-29(48-3)12-14-30)33(16-18-42-22-28(17-19-44)40-41-42)49-37(23)31-20-26(38)8-15-32(31)43(36(37)47)21-25-6-9-27(10-7-25)39-35(46)24(2)45/h6-15,20,22-24,33-34,44-45H,16-19,21H2,1-5H3,(H,39,46)/t23-,24+,33+,34-,37+/m1/s1.

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

(2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide has a molecular weight of 718.33 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[(3S,3'S,4'R,5'S)-5-chloro-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 23817004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).