methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C38H52N4O8Si — CID 23872792

About methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23872792) has the molecular formula C38H52N4O8Si and a molecular weight of 720.94 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23872792
• Molecular Formula: C38H52N4O8Si
• Molecular Weight: 720.94 g/mol
• Exact Mass: 720.36
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(NC(=O)C3CCCNC3)ccc21
• InChI: InChI=1S/C38H52N4O8Si/c1-24-35(51(3,4)48)32(20-33(44)42-22-27-11-6-5-10-25(27)18-29(42)23-43)50-38(24)30-19-28(40-36(46)26-12-9-16-39-21-26)14-15-31(30)41(37(38)47)17-8-7-13-34(45)49-2/h5-6,10-11,14-15,19,24,26,29,32,35,39,43,48H,7-9,12-13,16-18,20-23H2,1-4H3,(H,40,46)/t24-,26?,29+,32+,35-,38+/m1/s1
• InChIKey: UMSNGTNCGVLBFZ-SSBTYMQUSA-N
• XLogP: 3.45
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.94
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23872792) is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(NC(=O)C3CCCNC3)ccc21.

What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is UMSNGTNCGVLBFZ-SSBTYMQUSA-N. The full InChI is InChI=1S/C38H52N4O8Si/c1-24-35(51(3,4)48)32(20-33(44)42-22-27-11-6-5-10-25(27)18-29(42)23-43)50-38(24)30-19-28(40-36(46)26-12-9-16-39-21-26)14-15-31(30)41(37(38)47)17-8-7-13-34(45)49-2/h5-6,10-11,14-15,19,24,26,29,32,35,39,43,48H,7-9,12-13,16-18,20-23H2,1-4H3,(H,40,46)/t24-,26?,29+,32+,35-,38+/m1/s1.

What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 720.94 g/mol, XLogP of 3.45, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23872792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).