methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C41H56N2O9Si — CID 164889224

IUPACmethyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=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/C41H56N2O9Si/c1-27(2)24-32(40(49)50-6)43-39(48)31(25-28-16-10-7-11-17-28)42-35(44)23-22-33-36(45)38(47)37(46)34(52-33)26-51-53(41(3,4)5,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,27,31-34,36-38,45-47H,22-26H2,1-6H3,(H,42,44)(H,43,48)/t31-,32-,33+,34+,36-,37+,38+/m0/s1
InChIKeyBXNNWERGEKRGGV-IQBGEGHYSA-N
MW748.99 g/mol
LogP2.62
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 164889224) has the molecular formula C41H56N2O9Si and a molecular weight of 748.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID164889224
Molecular FormulaC41H56N2O9Si
Molecular Weight748.99 g/mol
Exact Mass748.38
IUPAC Namemethyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=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/C41H56N2O9Si/c1-27(2)24-32(40(49)50-6)43-39(48)31(25-28-16-10-7-11-17-28)42-35(44)23-22-33-36(45)38(47)37(46)34(52-33)26-51-53(41(3,4)5,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,27,31-34,36-38,45-47H,22-26H2,1-6H3,(H,42,44)(H,43,48)/t31-,32-,33+,34+,36-,37+,38+/m0/s1
InChIKeyBXNNWERGEKRGGV-IQBGEGHYSA-N
XLogP2.62
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.99
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 164889224) is methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=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)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is BXNNWERGEKRGGV-IQBGEGHYSA-N. The full InChI is InChI=1S/C41H56N2O9Si/c1-27(2)24-32(40(49)50-6)43-39(48)31(25-28-16-10-7-11-17-28)42-35(44)23-22-33-36(45)38(47)37(46)34(52-33)26-51-53(41(3,4)5,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-21,27,31-34,36-38,45-47H,22-26H2,1-6H3,(H,42,44)(H,43,48)/t31-,32-,33+,34+,36-,37+,38+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 748.99 g/mol, XLogP of 2.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 164889224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).