methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate

C41H62N2O12Si — CID 164889249

IUPACmethyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)CC[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H62N2O12Si/c1-25(2)23-29(42-39(50)55-40(4,5)6)37(48)43-33(38(49)51-10)26(3)53-32(44)22-21-30-34(45)36(47)35(46)31(54-30)24-52-56(41(7,8)9,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,33-36,45-47H,21-24H2,1-10H3,(H,42,50)(H,43,48)/t26-,29+,30-,31-,33+,34+,35-,36-/m1/s1
InChIKeyCRNSKIYUJPUSML-MVHHSFBQSA-N
MW803.03 g/mol
LogP2.72
Rot. Bonds16

About methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate

methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate (PubChem CID 164889249) has the molecular formula C41H62N2O12Si and a molecular weight of 803.03 g/mol. Its IUPAC name is methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
PubChem CID164889249
Molecular FormulaC41H62N2O12Si
Molecular Weight803.03 g/mol
Exact Mass802.41
IUPAC Namemethyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)CC[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C41H62N2O12Si/c1-25(2)23-29(42-39(50)55-40(4,5)6)37(48)43-33(38(49)51-10)26(3)53-32(44)22-21-30-34(45)36(47)35(46)31(54-30)24-52-56(41(7,8)9,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,33-36,45-47H,21-24H2,1-10H3,(H,42,50)(H,43,48)/t26-,29+,30-,31-,33+,34+,35-,36-/m1/s1
InChIKeyCRNSKIYUJPUSML-MVHHSFBQSA-N
XLogP2.72
TPSA199.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate (CID 164889249) is methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)CC[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate?
The InChIKey is CRNSKIYUJPUSML-MVHHSFBQSA-N. The full InChI is InChI=1S/C41H62N2O12Si/c1-25(2)23-29(42-39(50)55-40(4,5)6)37(48)43-33(38(49)51-10)26(3)53-32(44)22-21-30-34(45)36(47)35(46)31(54-30)24-52-56(41(7,8)9,27-17-13-11-14-18-27)28-19-15-12-16-20-28/h11-20,25-26,29-31,33-36,45-47H,21-24H2,1-10H3,(H,42,50)(H,43,48)/t26-,29+,30-,31-,33+,34+,35-,36-/m1/s1.
What are the key properties of methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate?
methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate has a molecular weight of 803.03 g/mol, XLogP of 2.72, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoyloxy]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate is sourced from PubChem (CID 164889249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).