benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate

C48H67N4O27P3 — CID 11722260

IUPACbenzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate
SMILESCC(=O)N[C@@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCNC(=O)OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](COP(=O)(O)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H67N4O27P3/c1-27(53)50-36-42(59)39(56)33(75-45(36)68-20-19-49-48(62)69-21-30-13-7-4-8-14-30)24-70-80(63,64)78-46-37(51-28(2)54)43(60)40(57)34(76-46)25-71-81(65,66)79-47-38(52-29(3)55)44(61)41(58)35(77-47)26-74-82(67,72-22-31-15-9-5-10-16-31)73-23-32-17-11-6-12-18-32/h4-18,33-47,56-61H,19-26H2,1-3H3,(H,49,62)(H,50,53)(H,51,54)(H,52,55)(H,63,64)(H,65,66)/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46-,47-/m1/s1
InChIKeyGISIYEUHLIHZDG-GESPRVAFSA-N
MW1224.99 g/mol
LogP-0.39
Rot. Bonds28

About benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate

benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate (PubChem CID 11722260) has the molecular formula C48H67N4O27P3 and a molecular weight of 1224.99 g/mol. Its IUPAC name is benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate
PubChem CID11722260
Molecular FormulaC48H67N4O27P3
Molecular Weight1224.99 g/mol
Exact Mass1224.32
IUPAC Namebenzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate
SMILESCC(=O)N[C@@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCNC(=O)OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](COP(=O)(O)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H67N4O27P3/c1-27(53)50-36-42(59)39(56)33(75-45(36)68-20-19-49-48(62)69-21-30-13-7-4-8-14-30)24-70-80(63,64)78-46-37(51-28(2)54)43(60)40(57)34(76-46)25-71-81(65,66)79-47-38(52-29(3)55)44(61)41(58)35(77-47)26-74-82(67,72-22-31-15-9-5-10-16-31)73-23-32-17-11-6-12-18-32/h4-18,33-47,56-61H,19-26H2,1-3H3,(H,49,62)(H,50,53)(H,51,54)(H,52,55)(H,63,64)(H,65,66)/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46-,47-/m1/s1
InChIKeyGISIYEUHLIHZDG-GESPRVAFSA-N
XLogP-0.39
TPSA440.21 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.99
LogP ≤ 5-0.39
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate with MolForge

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Related Compounds

2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11181102
benzyl N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166996595
[(2R,3S,4R,5S,6S)-5-acetamido-6-(2-aminoethoxy)-3,4-dihydroxyoxan-2-yl]methyl [(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 101205392
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
CID 11621933
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(phenylmethoxy)phosphoryl] hydrogen phosphate;bis(N,N-diethylethanamine)
CID 24796367
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 54762741
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate (CID 11722260) is benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate is CC(=O)N[C@@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCNC(=O)OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](COP(=O)(O)O[C@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate?
The InChIKey is GISIYEUHLIHZDG-GESPRVAFSA-N. The full InChI is InChI=1S/C48H67N4O27P3/c1-27(53)50-36-42(59)39(56)33(75-45(36)68-20-19-49-48(62)69-21-30-13-7-4-8-14-30)24-70-80(63,64)78-46-37(51-28(2)54)43(60)40(57)34(76-46)25-71-81(65,66)79-47-38(52-29(3)55)44(61)41(58)35(77-47)26-74-82(67,72-22-31-15-9-5-10-16-31)73-23-32-17-11-6-12-18-32/h4-18,33-47,56-61H,19-26H2,1-3H3,(H,49,62)(H,50,53)(H,51,54)(H,52,55)(H,63,64)(H,65,66)/t33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-,45+,46-,47-/m1/s1.
What are the key properties of benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate?
benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate has a molecular weight of 1224.99 g/mol, XLogP of -0.39, 28 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 11722260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).