methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate

C40H49NO4Si — CID 10817856

IUPACmethyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
SMILESCOC(=O)[C@H](/C=C(\O[Si](C)(C)C)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C
InChIInChI=1S/C40H49NO4Si/c1-31(2)27-33(39(42)43-3)28-38(45-46(4,5)6)37(30-44-29-32-19-11-7-12-20-32)41-40(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,28,31,33,37,41H,27,29-30H2,1-6H3/b38-28-/t33-,37-/m0/s1
InChIKeyZWECRTULBXSBSE-VFGJAVEZSA-N
MW635.92 g/mol
LogP8.72
Rot. Bonds16

About methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate

methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate (PubChem CID 10817856) has the molecular formula C40H49NO4Si and a molecular weight of 635.92 g/mol. Its IUPAC name is methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
PubChem CID10817856
Molecular FormulaC40H49NO4Si
Molecular Weight635.92 g/mol
Exact Mass635.34
IUPAC Namemethyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
SMILESCOC(=O)[C@H](/C=C(\O[Si](C)(C)C)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C
InChIInChI=1S/C40H49NO4Si/c1-31(2)27-33(39(42)43-3)28-38(45-46(4,5)6)37(30-44-29-32-19-11-7-12-20-32)41-40(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,28,31,33,37,41H,27,29-30H2,1-6H3/b38-28-/t33-,37-/m0/s1
InChIKeyZWECRTULBXSBSE-VFGJAVEZSA-N
XLogP8.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.92
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate 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

methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl (2S,3R)-3-phenylmethoxy-2-(tritylamino)butanoate
CID 67156552
(E,2S)-9-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxy-2-(tritylamino)non-4-en-3-one
CID 10651671
(E,2S)-8-(4-methoxyphenyl)-1-phenylmethoxy-2-(tritylamino)oct-4-en-3-one
CID 10841223
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
(E,2S,5S)-1,6-bis(phenylmethoxy)-2-N,5-N-ditritylhex-3-ene-2,5-diamine
CID 71714200
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
benzyl (2R)-3-iodo-2-(tritylamino)propanoate
CID 10530642
methyl (2S)-4-methyl-2-(2-tritylhydrazinyl)pentanoate
CID 142662042
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate?
The IUPAC name of methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate (CID 10817856) is methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate.
What is the SMILES notation for methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate?
The canonical SMILES for methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate is COC(=O)[C@H](/C=C(\O[Si](C)(C)C)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C.
What is the InChIKey of methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate?
The InChIKey is ZWECRTULBXSBSE-VFGJAVEZSA-N. The full InChI is InChI=1S/C40H49NO4Si/c1-31(2)27-33(39(42)43-3)28-38(45-46(4,5)6)37(30-44-29-32-19-11-7-12-20-32)41-40(34-21-13-8-14-22-34,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,28,31,33,37,41H,27,29-30H2,1-6H3/b38-28-/t33-,37-/m0/s1.
What are the key properties of methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate?
methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate has a molecular weight of 635.92 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate is sourced from PubChem (CID 10817856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).