methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

C54H63N3O12 — CID 143568914

IUPACmethyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H63N3O12/c1-39(52(60)63-2)56-51(59)45(57-53(61)68-37-44-28-16-7-17-29-44)30-18-19-31-55-47(58)32-54(62)50(67-36-43-26-14-6-15-27-43)49(66-35-42-24-12-5-13-25-42)48(65-34-41-22-10-4-11-23-41)46(69-54)38-64-33-40-20-8-3-9-21-40/h3-17,20-29,39,45-46,48-50,62H,18-19,30-38H2,1-2H3,(H,55,58)(H,56,59)(H,57,61)/t39-,45-,46+,48-,49-,50+,54-/m0/s1
InChIKeyKRIGCSBCXRDGHI-YINMPSODSA-N
MW946.11 g/mol
LogP6.70
Rot. Bonds26

About methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (PubChem CID 143568914) has the molecular formula C54H63N3O12 and a molecular weight of 946.11 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
PubChem CID143568914
Molecular FormulaC54H63N3O12
Molecular Weight946.11 g/mol
Exact Mass945.44
IUPAC Namemethyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C54H63N3O12/c1-39(52(60)63-2)56-51(59)45(57-53(61)68-37-44-28-16-7-17-29-44)30-18-19-31-55-47(58)32-54(62)50(67-36-43-26-14-6-15-27-43)49(66-35-42-24-12-5-13-25-42)48(65-34-41-22-10-4-11-23-41)46(69-54)38-64-33-40-20-8-3-9-21-40/h3-17,20-29,39,45-46,48-50,62H,18-19,30-38H2,1-2H3,(H,55,58)(H,56,59)(H,57,61)/t39-,45-,46+,48-,49-,50+,54-/m0/s1
InChIKeyKRIGCSBCXRDGHI-YINMPSODSA-N
XLogP6.70
TPSA189.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.11
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate with MolForge

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Related Compounds

2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 118401487
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
butyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
CID 118401543
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
CID 91071144
butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 118401519
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-12-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]dodec-10-enoyl]amino]hexanoate
CID 11216860
ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 118401555
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate (CID 143568914) is methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
The InChIKey is KRIGCSBCXRDGHI-YINMPSODSA-N. The full InChI is InChI=1S/C54H63N3O12/c1-39(52(60)63-2)56-51(59)45(57-53(61)68-37-44-28-16-7-17-29-44)30-18-19-31-55-47(58)32-54(62)50(67-36-43-26-14-6-15-27-43)49(66-35-42-24-12-5-13-25-42)48(65-34-41-22-10-4-11-23-41)46(69-54)38-64-33-40-20-8-3-9-21-40/h3-17,20-29,39,45-46,48-50,62H,18-19,30-38H2,1-2H3,(H,55,58)(H,56,59)(H,57,61)/t39-,45-,46+,48-,49-,50+,54-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate has a molecular weight of 946.11 g/mol, XLogP of 6.70, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 143568914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).