methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate

C58H85N5O14 — CID 56935350

IUPACmethyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C58H85N5O14/c1-37(2)32-44(55(68)70-11)61-54(67)48(39(5)6)62-46(64)28-31-71-36-45-49(73-33-41-22-15-12-16-23-41)50(74-34-42-24-17-13-18-25-42)51(75-35-43-26-19-14-20-27-43)56(76-45)72-30-21-29-59-53(66)47(38(3)4)63-52(65)40(7)60-57(69)77-58(8,9)10/h12-20,22-27,37-40,44-45,47-51,56H,21,28-36H2,1-11H3,(H,59,66)(H,60,69)(H,61,67)(H,62,64)(H,63,65)/t40-,44-,45+,47-,48-,49+,50-,51+,56+/m0/s1
InChIKeyGTJPOMSHSBQFLX-YSDKFKEISA-N
MW1076.34 g/mol
LogP6.30
Rot. Bonds31

About methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate (PubChem CID 56935350) has the molecular formula C58H85N5O14 and a molecular weight of 1076.34 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
PubChem CID56935350
Molecular FormulaC58H85N5O14
Molecular Weight1076.34 g/mol
Exact Mass1075.61
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C58H85N5O14/c1-37(2)32-44(55(68)70-11)61-54(67)48(39(5)6)62-46(64)28-31-71-36-45-49(73-33-41-22-15-12-16-23-41)50(74-34-42-24-17-13-18-25-42)51(75-35-43-26-19-14-20-27-43)56(76-45)72-30-21-29-59-53(66)47(38(3)4)63-52(65)40(7)60-57(69)77-58(8,9)10/h12-20,22-27,37-40,44-45,47-51,56H,21,28-36H2,1-11H3,(H,59,66)(H,60,69)(H,61,67)(H,62,64)(H,63,65)/t40-,44-,45+,47-,48-,49+,50-,51+,56+/m0/s1
InChIKeyGTJPOMSHSBQFLX-YSDKFKEISA-N
XLogP6.30
TPSA236.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.34
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate (CID 56935350) is methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate?
The InChIKey is GTJPOMSHSBQFLX-YSDKFKEISA-N. The full InChI is InChI=1S/C58H85N5O14/c1-37(2)32-44(55(68)70-11)61-54(67)48(39(5)6)62-46(64)28-31-71-36-45-49(73-33-41-22-15-12-16-23-41)50(74-34-42-24-17-13-18-25-42)51(75-35-43-26-19-14-20-27-43)56(76-45)72-30-21-29-59-53(66)47(38(3)4)63-52(65)40(7)60-57(69)77-58(8,9)10/h12-20,22-27,37-40,44-45,47-51,56H,21,28-36H2,1-11H3,(H,59,66)(H,60,69)(H,61,67)(H,62,64)(H,63,65)/t40-,44-,45+,47-,48-,49+,50-,51+,56+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate has a molecular weight of 1076.34 g/mol, XLogP of 6.30, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[3-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate is sourced from PubChem (CID 56935350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).