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

C57H83N5O14 — CID 118712393

IUPACmethyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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](OCCNC(=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/C57H83N5O14/c1-36(2)31-43(54(67)69-11)60-53(66)47(38(5)6)61-45(63)27-29-70-35-44-48(72-32-40-21-15-12-16-22-40)49(73-33-41-23-17-13-18-24-41)50(74-34-42-25-19-14-20-26-42)55(75-44)71-30-28-58-52(65)46(37(3)4)62-51(64)39(7)59-56(68)76-57(8,9)10/h12-26,36-39,43-44,46-50,55H,27-35H2,1-11H3,(H,58,65)(H,59,68)(H,60,66)(H,61,63)(H,62,64)/t39-,43-,44+,46-,47-,48+,49-,50+,55+/m0/s1
InChIKeyBDMVJTJGNDYKIC-CJMQILBDSA-N
MW1062.31 g/mol
LogP5.91
Rot. Bonds30

About methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate (PubChem CID 118712393) has the molecular formula C57H83N5O14 and a molecular weight of 1062.31 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate
PubChem CID118712393
Molecular FormulaC57H83N5O14
Molecular Weight1062.31 g/mol
Exact Mass1061.59
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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](OCCNC(=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/C57H83N5O14/c1-36(2)31-43(54(67)69-11)60-53(66)47(38(5)6)61-45(63)27-29-70-35-44-48(72-32-40-21-15-12-16-22-40)49(73-33-41-23-17-13-18-24-41)50(74-34-42-25-19-14-20-26-42)55(75-44)71-30-28-58-52(65)46(37(3)4)62-51(64)39(7)59-56(68)76-57(8,9)10/h12-26,36-39,43-44,46-50,55H,27-35H2,1-11H3,(H,58,65)(H,59,68)(H,60,66)(H,61,63)(H,62,64)/t39-,43-,44+,46-,47-,48+,49-,50+,55+/m0/s1
InChIKeyBDMVJTJGNDYKIC-CJMQILBDSA-N
XLogP5.91
TPSA236.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.31
LogP ≤ 55.91
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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate (CID 118712393) is methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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](OCCNC(=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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate?
The InChIKey is BDMVJTJGNDYKIC-CJMQILBDSA-N. The full InChI is InChI=1S/C57H83N5O14/c1-36(2)31-43(54(67)69-11)60-53(66)47(38(5)6)61-45(63)27-29-70-35-44-48(72-32-40-21-15-12-16-22-40)49(73-33-41-23-17-13-18-24-41)50(74-34-42-25-19-14-20-26-42)55(75-44)71-30-28-58-52(65)46(37(3)4)62-51(64)39(7)59-56(68)76-57(8,9)10/h12-26,36-39,43-44,46-50,55H,27-35H2,1-11H3,(H,58,65)(H,59,68)(H,60,66)(H,61,63)(H,62,64)/t39-,43-,44+,46-,47-,48+,49-,50+,55+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[3-[[(2R,3R,4S,5R,6R)-6-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate has a molecular weight of 1062.31 g/mol, XLogP of 5.91, 30 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-[2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]ethoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]propanoylamino]butanoyl]amino]pentanoate is sourced from PubChem (CID 118712393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).