benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate

C52H54N2O10 — CID 138983862

IUPACbenzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C52H54N2O10/c55-31-45(54(52(57)63-37-44-29-17-6-18-30-44)53-51(56)62-36-43-27-15-5-16-28-43)47-49(60-34-41-23-11-3-12-24-41)50(61-35-42-25-13-4-14-26-42)48(59-33-40-21-9-2-10-22-40)46(64-47)38-58-32-39-19-7-1-8-20-39/h1-30,45-50,55H,31-38H2,(H,53,56)/t45-,46?,47-,48+,49?,50?/m0/s1
InChIKeyYMNWALRYTFBIMF-JOTJXMRVSA-N
MW867.01 g/mol
LogP8.57
Rot. Bonds20

About benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 138983862) has the molecular formula C52H54N2O10 and a molecular weight of 867.01 g/mol. Its IUPAC name is benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID138983862
Molecular FormulaC52H54N2O10
Molecular Weight867.01 g/mol
Exact Mass866.38
IUPAC Namebenzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C52H54N2O10/c55-31-45(54(52(57)63-37-44-29-17-6-18-30-44)53-51(56)62-36-43-27-15-5-16-28-43)47-49(60-34-41-23-11-3-12-24-41)50(61-35-42-25-13-4-14-26-42)48(59-33-40-21-9-2-10-22-40)46(64-47)38-58-32-39-19-7-1-8-20-39/h1-30,45-50,55H,31-38H2,(H,53,56)/t45-,46?,47-,48+,49?,50?/m0/s1
InChIKeyYMNWALRYTFBIMF-JOTJXMRVSA-N
XLogP8.57
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.01
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Deoxy-1-(butyl((phenylmethoxy)carbonyl)amino)-2,3,4,6-tetrakis-O-(phenylmethyl)-D-galactitol
CID 165340806
tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
CID 11845711
benzyl N-[(1S,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohex-2-en-1-yl]carbamate
CID 11136133
benzyl N-[(2R,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 73054622
benzyl N-[(2S,4R)-1-hydroxy-5-phenyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 73054645
Bn(-2)[Bn(-3)][Bn(-5)][Bn(-6)]Glcf-NHCbz
CID 102178772
benzyl (2R,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-(hydroxymethyl)piperidine-1-carboxylate
CID 126961877
benzyl N-[(1R,2S,3S,4R,5R)-4-hydroxy-1-(5-oxo-2H-furan-2-yl)-2,3,5,6-tetrakis(phenylmethoxy)hexyl]carbamate
CID 134848012
benzyl (3R)-2-(1,2-dihydroxyethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 134850651
benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 134863160
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134931520
(3S)-3-(phenylmethoxycarbonylamino)-5-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 134972582

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate (CID 138983862) is benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@@H](CO)[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is YMNWALRYTFBIMF-JOTJXMRVSA-N. The full InChI is InChI=1S/C52H54N2O10/c55-31-45(54(52(57)63-37-44-29-17-6-18-30-44)53-51(56)62-36-43-27-15-5-16-28-43)47-49(60-34-41-23-11-3-12-24-41)50(61-35-42-25-13-4-14-26-42)48(59-33-40-21-9-2-10-22-40)46(64-47)38-58-32-39-19-7-1-8-20-39/h1-30,45-50,55H,31-38H2,(H,53,56)/t45-,46?,47-,48+,49?,50?/m0/s1.
What are the key properties of benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 867.01 g/mol, XLogP of 8.57, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-hydroxy-1-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 138983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).