methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C49H56N6O7Si — CID 23844673

About methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23844673) has the molecular formula C49H56N6O7Si and a molecular weight of 869.11 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23844673
• Molecular Formula: C49H56N6O7Si
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.40
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21
• InChI: InChI=1S/C49H56N6O7Si/c1-32-47(63(4,5)37-21-19-36(60-2)20-22-37)44(24-26-54-30-42(52-53-54)39(31-56)33-13-7-6-8-14-33)62-49(32)40-28-35(51-45(57)27-34-29-50-41-16-10-9-15-38(34)41)18-23-43(40)55(48(49)59)25-12-11-17-46(58)61-3/h6-10,13-16,18-23,28-30,32,39,44,47,50,56H,11-12,17,24-27,31H2,1-5H3,(H,51,57)/t32-,39?,44+,47-,49+/m1/s1
• InChIKey: JOSOUNYUTAMKOJ-PSWSEMCJSA-N
• XLogP: 7.07
• TPSA: 160.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23844673) is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)c3ccc(OC)cc3)[C@H]2C)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21.

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

The InChIKey is JOSOUNYUTAMKOJ-PSWSEMCJSA-N. The full InChI is InChI=1S/C49H56N6O7Si/c1-32-47(63(4,5)37-21-19-36(60-2)20-22-37)44(24-26-54-30-42(52-53-54)39(31-56)33-13-7-6-8-14-33)62-49(32)40-28-35(51-45(57)27-34-29-50-41-16-10-9-15-38(34)41)18-23-43(40)55(48(49)59)25-12-11-17-46(58)61-3/h6-10,13-16,18-23,28-30,32,39,44,47,50,56H,11-12,17,24-27,31H2,1-5H3,(H,51,57)/t32-,39?,44+,47-,49+/m1/s1.

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

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 869.11 g/mol, XLogP of 7.07, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23844673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).