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

C35H47FN4O7Si — CID 23872718

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

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23872718) has the molecular formula C35H47FN4O7Si and a molecular weight of 682.87 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23872718
• Molecular Formula: C35H47FN4O7Si
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.32
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[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(N3CCNCC3=O)ccc21
• InChI: InChI=1S/C35H47FN4O7Si/c1-24-33(48(3,4)36)29(21-30(42)38(18-19-41)23-25-10-6-5-7-11-25)47-35(24)27-20-26(39-17-15-37-22-31(39)43)13-14-28(27)40(34(35)45)16-9-8-12-32(44)46-2/h5-7,10-11,13-14,20,24,29,33,37,41H,8-9,12,15-19,21-23H2,1-4H3/t24-,29+,33-,35+/m1/s1
• InChIKey: CZUKETDFHHLBLZ-RGCIDDACSA-N
• XLogP: 3.50
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	3.50
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-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23872718) is methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

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

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[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(N3CCNCC3=O)ccc21.

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

The InChIKey is CZUKETDFHHLBLZ-RGCIDDACSA-N. The full InChI is InChI=1S/C35H47FN4O7Si/c1-24-33(48(3,4)36)29(21-30(42)38(18-19-41)23-25-10-6-5-7-11-25)47-35(24)27-20-26(39-17-15-37-22-31(39)43)13-14-28(27)40(34(35)45)16-9-8-12-32(44)46-2/h5-7,10-11,13-14,20,24,29,33,37,41H,8-9,12,15-19,21-23H2,1-4H3/t24-,29+,33-,35+/m1/s1.

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

methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 682.87 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-5-(2-oxopiperazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).