methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate

C48H53NO9 — CID 102245685

IUPACmethyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
SMILESCOC(=O)CC(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C48H53NO9/c1-52-44(50)29-41(49-48(51)57-34-40-25-15-6-16-26-40)27-28-42-45(54-31-37-19-9-3-10-20-37)47(56-33-39-23-13-5-14-24-39)46(55-32-38-21-11-4-12-22-38)43(58-42)35-53-30-36-17-7-2-8-18-36/h2-26,41-43,45-47H,27-35H2,1H3,(H,49,51)/t41?,42-,43-,45-,46-,47-/m1/s1
InChIKeyVLCZCXVVNLTALA-VIGSFGBDSA-N
MW787.95 g/mol
LogP8.37
Rot. Bonds21

About methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate

methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate (PubChem CID 102245685) has the molecular formula C48H53NO9 and a molecular weight of 787.95 g/mol. Its IUPAC name is methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
PubChem CID102245685
Molecular FormulaC48H53NO9
Molecular Weight787.95 g/mol
Exact Mass787.37
IUPAC Namemethyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
SMILESCOC(=O)CC(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C48H53NO9/c1-52-44(50)29-41(49-48(51)57-34-40-25-15-6-16-26-40)27-28-42-45(54-31-37-19-9-3-10-20-37)47(56-33-39-23-13-5-14-24-39)46(55-32-38-21-11-4-12-22-38)43(58-42)35-53-30-36-17-7-2-8-18-36/h2-26,41-43,45-47H,27-35H2,1H3,(H,49,51)/t41?,42-,43-,45-,46-,47-/m1/s1
InChIKeyVLCZCXVVNLTALA-VIGSFGBDSA-N
XLogP8.37
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.95
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-azido-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 11125216
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
ethyl (2S,3R)-2,3-dihydroxy-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 73056054
S-phenyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanethioate
CID 102327333
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
(2S)-4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 57410589
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113

Frequently Asked Questions

What is the IUPAC name of methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate?
The IUPAC name of methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate (CID 102245685) is methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate.
What is the SMILES notation for methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate?
The canonical SMILES for methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate is COC(=O)CC(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate?
The InChIKey is VLCZCXVVNLTALA-VIGSFGBDSA-N. The full InChI is InChI=1S/C48H53NO9/c1-52-44(50)29-41(49-48(51)57-34-40-25-15-6-16-26-40)27-28-42-45(54-31-37-19-9-3-10-20-37)47(56-33-39-23-13-5-14-24-39)46(55-32-38-21-11-4-12-22-38)43(58-42)35-53-30-36-17-7-2-8-18-36/h2-26,41-43,45-47H,27-35H2,1H3,(H,49,51)/t41?,42-,43-,45-,46-,47-/m1/s1.
What are the key properties of methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate?
methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate has a molecular weight of 787.95 g/mol, XLogP of 8.37, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate is sourced from PubChem (CID 102245685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).