(2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

C44H56N8O6Si — CID 23900856

About (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23900856) has the molecular formula C44H56N8O6Si and a molecular weight of 821.07 g/mol. Its IUPAC name is (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 23900856
• Molecular Formula: C44H56N8O6Si
• Molecular Weight: 821.07 g/mol
• Exact Mass: 820.41
• IUPAC Name: (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(NC(=O)[C@H]5CCCN5)cc4)c4ccc(NC(=O)[C@H]5CCCN5)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C44H56N8O6Si/c1-28-40(59(3,4)34-16-14-33(57-2)15-17-34)39(19-23-51-27-32(20-24-53)49-50-51)58-44(28)35-25-31(48-42(55)37-8-6-22-46-37)13-18-38(35)52(43(44)56)26-29-9-11-30(12-10-29)47-41(54)36-7-5-21-45-36/h9-18,25,27-28,36-37,39-40,45-46,53H,5-8,19-24,26H2,1-4H3,(H,47,54)(H,48,55)/t28-,36+,37+,39+,40-,44+/m0/s1
• InChIKey: SQQVNDFFVUIDSH-IJKUNOMXSA-N
• XLogP: 4.06
• TPSA: 171.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.07
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23900856) is (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCn3cc(CCO)nn3)O[C@]3(C(=O)N(Cc4ccc(NC(=O)[C@H]5CCCN5)cc4)c4ccc(NC(=O)[C@H]5CCCN5)cc43)[C@H]2C)cc1.

What is the InChIKey of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SQQVNDFFVUIDSH-IJKUNOMXSA-N. The full InChI is InChI=1S/C44H56N8O6Si/c1-28-40(59(3,4)34-16-14-33(57-2)15-17-34)39(19-23-51-27-32(20-24-53)49-50-51)58-44(28)35-25-31(48-42(55)37-8-6-22-46-37)13-18-38(35)52(43(44)56)26-29-9-11-30(12-10-29)47-41(54)36-7-5-21-45-36/h9-18,25,27-28,36-37,39-40,45-46,53H,5-8,19-24,26H2,1-4H3,(H,47,54)(H,48,55)/t28-,36+,37+,39+,40-,44+/m0/s1.

What are the key properties of (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide?

(2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 821.07 g/mol, XLogP of 4.06, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23900856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).