methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C37H55NO8Si — CID 11342842

IUPACmethyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H55NO8Si/c1-26(21-29(34(39)41-8)38-35(40)45-36(2,3)4)22-30-33(46-47(9,10)37(5,6)7)32(44-24-28-19-15-12-16-20-28)31(25-43-30)42-23-27-17-13-11-14-18-27/h11-20,29-33H,1,21-25H2,2-10H3,(H,38,40)/t29-,30+,31?,32+,33+/m0/s1
InChIKeyPMVPRZVQJIEQBM-WKVDYERZSA-N
MW669.93 g/mol
LogP7.35
Rot. Bonds14

About methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 11342842) has the molecular formula C37H55NO8Si and a molecular weight of 669.93 g/mol. Its IUPAC name is methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID11342842
Molecular FormulaC37H55NO8Si
Molecular Weight669.93 g/mol
Exact Mass669.37
IUPAC Namemethyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H55NO8Si/c1-26(21-29(34(39)41-8)38-35(40)45-36(2,3)4)22-30-33(46-47(9,10)37(5,6)7)32(44-24-28-19-15-12-16-20-28)31(25-43-30)42-23-27-17-13-11-14-18-27/h11-20,29-33H,1,21-25H2,2-10H3,(H,38,40)/t29-,30+,31?,32+,33+/m0/s1
InChIKeyPMVPRZVQJIEQBM-WKVDYERZSA-N
XLogP7.35
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate with MolForge

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Related Compounds

methyl (2S)-4-[[(2R,3S,4S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 11455716
benzyl (2S)-4-[[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 11983778
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
tert-butyl (2S)-3-[(2S,3R,4R,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[(2R,3R,4R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-nitro-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-nitrooxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 16724297
methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 102009425
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
tert-butyl N-[(1R,2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-phenylmethoxycyclohexyl]carbamate
CID 11397197
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ditert-butyl 2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-6-methyl-4-[[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]pyridine-3,5-dicarboxylate
CID 23628387
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
methyl (2S)-4-[(2S,3S,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71762165

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 11342842) is methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C[C@H]1OCC(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is PMVPRZVQJIEQBM-WKVDYERZSA-N. The full InChI is InChI=1S/C37H55NO8Si/c1-26(21-29(34(39)41-8)38-35(40)45-36(2,3)4)22-30-33(46-47(9,10)37(5,6)7)32(44-24-28-19-15-12-16-20-28)31(25-43-30)42-23-27-17-13-11-14-18-27/h11-20,29-33H,1,21-25H2,2-10H3,(H,38,40)/t29-,30+,31?,32+,33+/m0/s1.
What are the key properties of methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 669.93 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 11342842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).