methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate

C42H56N2O10 — CID 56935222

IUPACmethyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C42H56N2O10/c1-28(2)23-33(41(47)49-5)43-40(46)36(29(3)4)44-35(45)21-22-50-27-34-37(51-24-30-15-9-6-10-16-30)38(52-25-31-17-11-7-12-18-31)39(42(48)54-34)53-26-32-19-13-8-14-20-32/h6-20,28-29,33-34,36-39,42,48H,21-27H2,1-5H3,(H,43,46)(H,44,45)/t33-,34+,36-,37+,38-,39+,42?/m0/s1
InChIKeyOJJWOOBVZIMMKQ-KDGYEPSJSA-N
MW748.91 g/mol
LogP4.71
Rot. Bonds21

About methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 56935222) has the molecular formula C42H56N2O10 and a molecular weight of 748.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID56935222
Molecular FormulaC42H56N2O10
Molecular Weight748.91 g/mol
Exact Mass748.39
IUPAC Namemethyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C42H56N2O10/c1-28(2)23-33(41(47)49-5)43-40(46)36(29(3)4)44-35(45)21-22-50-27-34-37(51-24-30-15-9-6-10-16-30)38(52-25-31-17-11-7-12-18-31)39(42(48)54-34)53-26-32-19-13-8-14-20-32/h6-20,28-29,33-34,36-39,42,48H,21-27H2,1-5H3,(H,43,46)(H,44,45)/t33-,34+,36-,37+,38-,39+,42?/m0/s1
InChIKeyOJJWOOBVZIMMKQ-KDGYEPSJSA-N
XLogP4.71
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.91
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]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,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate (CID 56935222) is methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1OC(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is OJJWOOBVZIMMKQ-KDGYEPSJSA-N. The full InChI is InChI=1S/C42H56N2O10/c1-28(2)23-33(41(47)49-5)43-40(46)36(29(3)4)44-35(45)21-22-50-27-34-37(51-24-30-15-9-6-10-16-30)38(52-25-31-17-11-7-12-18-31)39(42(48)54-34)53-26-32-19-13-8-14-20-32/h6-20,28-29,33-34,36-39,42,48H,21-27H2,1-5H3,(H,43,46)(H,44,45)/t33-,34+,36-,37+,38-,39+,42?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 748.91 g/mol, XLogP of 4.71, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[3-[[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 56935222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).