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

C54H58N2O10 — CID 138983867

IUPACbenzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C54H58N2O10/c57-33-47(56(54(59)65-39-46-29-17-6-18-30-46)55-53(58)64-38-45-27-15-5-16-28-45)31-32-48-50(61-35-42-21-9-2-10-22-42)52(63-37-44-25-13-4-14-26-44)51(62-36-43-23-11-3-12-24-43)49(66-48)40-60-34-41-19-7-1-8-20-41/h1-30,47-52,57H,31-40H2,(H,55,58)/t47-,48?,49?,50?,51?,52?/m0/s1
InChIKeyYRPYBSICLJDISO-YZZYJQOCSA-N
MW895.06 g/mol
LogP9.35
Rot. Bonds22

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

benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 138983867) has the molecular formula C54H58N2O10 and a molecular weight of 895.06 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID138983867
Molecular FormulaC54H58N2O10
Molecular Weight895.06 g/mol
Exact Mass894.41
IUPAC Namebenzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C54H58N2O10/c57-33-47(56(54(59)65-39-46-29-17-6-18-30-46)55-53(58)64-38-45-27-15-5-16-28-45)31-32-48-50(61-35-42-21-9-2-10-22-42)52(63-37-44-25-13-4-14-26-44)51(62-36-43-23-11-3-12-24-43)49(66-48)40-60-34-41-19-7-1-8-20-41/h1-30,47-52,57H,31-40H2,(H,55,58)/t47-,48?,49?,50?,51?,52?/m0/s1
InChIKeyYRPYBSICLJDISO-YZZYJQOCSA-N
XLogP9.35
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.06
LogP ≤ 59.35
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 138983867) is benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)[C@H](CO)CCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is YRPYBSICLJDISO-YZZYJQOCSA-N. The full InChI is InChI=1S/C54H58N2O10/c57-33-47(56(54(59)65-39-46-29-17-6-18-30-46)55-53(58)64-38-45-27-15-5-16-28-45)31-32-48-50(61-35-42-21-9-2-10-22-42)52(63-37-44-25-13-4-14-26-44)51(62-36-43-23-11-3-12-24-43)49(66-48)40-60-34-41-19-7-1-8-20-41/h1-30,47-52,57H,31-40H2,(H,55,58)/t47-,48?,49?,50?,51?,52?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 895.06 g/mol, XLogP of 9.35, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydroxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 138983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).