methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C39H48FN3O8Si — CID 23983955

About methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23983955) has the molecular formula C39H48FN3O8Si and a molecular weight of 733.91 g/mol. Its IUPAC name is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23983955
• Molecular Formula: C39H48FN3O8Si
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.32
• IUPAC Name: methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21
• InChI: InChI=1S/C39H48FN3O8Si/c1-26-36(52(4,5)40)33(24-34(45)42(21-22-44)25-27-11-7-6-8-12-27)51-39(26)31-23-29(41-37(47)28-14-17-30(49-2)18-15-28)16-19-32(31)43(38(39)48)20-10-9-13-35(46)50-3/h6-8,11-12,14-19,23,26,33,36,44H,9-10,13,20-22,24-25H2,1-5H3,(H,41,47)/t26-,33+,36-,39+/m0/s1
• InChIKey: LJGWYXJGWCIQHW-IUSAVXLMSA-N
• XLogP: 5.82
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23983955) is methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(OC)cc3)ccc21.

What is the InChIKey of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is LJGWYXJGWCIQHW-IUSAVXLMSA-N. The full InChI is InChI=1S/C39H48FN3O8Si/c1-26-36(52(4,5)40)33(24-34(45)42(21-22-44)25-27-11-7-6-8-12-27)51-39(26)31-23-29(41-37(47)28-14-17-30(49-2)18-15-28)16-19-32(31)43(38(39)48)20-10-9-13-35(46)50-3/h6-8,11-12,14-19,23,26,33,36,44H,9-10,13,20-22,24-25H2,1-5H3,(H,41,47)/t26-,33+,36-,39+/m0/s1.

What are the key properties of methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 733.91 g/mol, XLogP of 5.82, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23983955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).