1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate

C37H53NO10Si — CID 10676199

IUPAC1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)O[C@@H](C(C)C)[C@@H](OC)C(=O)N(C)OC)/C(C(=O)OCc1ccccc1)=C(\C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H53NO10Si/c1-10-49(11-2,12-3)48-30(23-31(39)47-33(26(4)5)34(43-8)35(40)38(7)44-9)32(37(42)46-25-29-21-17-14-18-22-29)27(6)36(41)45-24-28-19-15-13-16-20-28/h13-22,26,30,33-34H,10-12,23-25H2,1-9H3/b32-27-/t30-,33+,34-/m1/s1
InChIKeyWSLFNLPHQXKJSW-PDJRKKGTSA-N
MW699.91 g/mol
LogP6.17
Rot. Bonds20

About 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate

1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate (PubChem CID 10676199) has the molecular formula C37H53NO10Si and a molecular weight of 699.91 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate
PubChem CID10676199
Molecular FormulaC37H53NO10Si
Molecular Weight699.91 g/mol
Exact Mass699.34
IUPAC Name1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate
SMILESCC[Si](CC)(CC)O[C@H](CC(=O)O[C@@H](C(C)C)[C@@H](OC)C(=O)N(C)OC)/C(C(=O)OCc1ccccc1)=C(\C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H53NO10Si/c1-10-49(11-2,12-3)48-30(23-31(39)47-33(26(4)5)34(43-8)35(40)38(7)44-9)32(37(42)46-25-29-21-17-14-18-22-29)27(6)36(41)45-24-28-19-15-13-16-20-28/h13-22,26,30,33-34H,10-12,23-25H2,1-9H3/b32-27-/t30-,33+,34-/m1/s1
InChIKeyWSLFNLPHQXKJSW-PDJRKKGTSA-N
XLogP6.17
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.91
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
[(2R,3R)-1-[methoxy(methyl)amino]-1-oxo-3-phenylmethoxy-4-tri(propan-2-yl)silyloxybutan-2-yl] 2,2-dimethylpropanoate
CID 102345387
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
[(2R,3R)-1-[methoxy(methyl)amino]-1-oxo-3-phenylmethoxy-5-tri(propan-2-yl)silyloxypentan-2-yl] 2,2-dimethylpropanoate
CID 71506563
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150
benzyl 2-[(2R,3S)-3-amino-1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]oxyacetate;hydrochloride
CID 86584507
benzyl 2-butan-2-yl-5-[methoxy(methyl)amino]-5-oxopentanoate
CID 91041823
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl 3,4-dimethylhexanoate
CID 123356915
(2R,3S,4R)-N-methoxy-N-methyl-2,3,5-tris(phenylmethoxy)-4-trimethylsilyloxypentanamide
CID 156782553
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate (CID 10676199) is 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate is CC[Si](CC)(CC)O[C@H](CC(=O)O[C@@H](C(C)C)[C@@H](OC)C(=O)N(C)OC)/C(C(=O)OCc1ccccc1)=C(\C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate?
The InChIKey is WSLFNLPHQXKJSW-PDJRKKGTSA-N. The full InChI is InChI=1S/C37H53NO10Si/c1-10-49(11-2,12-3)48-30(23-31(39)47-33(26(4)5)34(43-8)35(40)38(7)44-9)32(37(42)46-25-29-21-17-14-18-22-29)27(6)36(41)45-24-28-19-15-13-16-20-28/h13-22,26,30,33-34H,10-12,23-25H2,1-9H3/b32-27-/t30-,33+,34-/m1/s1.
What are the key properties of 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate?
1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate has a molecular weight of 699.91 g/mol, XLogP of 6.17, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 4-O-[(2R,3S)-2-methoxy-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl] (Z,3R)-1-methyl-3-triethylsilyloxybut-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 10676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).