benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate

C20H26N4O9 — CID 90968853

IUPACbenzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
SMILESCC(=O)[C@@]1(O)[C@@H](CO)O[C@H](OCCNC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])[C@]1(O)C(C)=O
InChIInChI=1S/C20H26N4O9/c1-12(26)19(29)15(10-25)33-17(16(23-24-21)20(19,30)13(2)27)31-9-8-22-18(28)32-11-14-6-4-3-5-7-14/h3-7,15-17,25,29-30H,8-11H2,1-2H3,(H,22,28)/t15-,16+,17+,19-,20-/m1/s1
InChIKeyDAGHBBBPAIIVCL-HDHSKVTNSA-N
MW466.45 g/mol
LogP-0.03
Rot. Bonds10

About benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate

benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate (PubChem CID 90968853) has the molecular formula C20H26N4O9 and a molecular weight of 466.45 g/mol. Its IUPAC name is benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
PubChem CID90968853
Molecular FormulaC20H26N4O9
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Namebenzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
SMILESCC(=O)[C@@]1(O)[C@@H](CO)O[C@H](OCCNC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])[C@]1(O)C(C)=O
InChIInChI=1S/C20H26N4O9/c1-12(26)19(29)15(10-25)33-17(16(23-24-21)20(19,30)13(2)27)31-9-8-22-18(28)32-11-14-6-4-3-5-7-14/h3-7,15-17,25,29-30H,8-11H2,1-2H3,(H,22,28)/t15-,16+,17+,19-,20-/m1/s1
InChIKeyDAGHBBBPAIIVCL-HDHSKVTNSA-N
XLogP-0.03
TPSA200.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
CID 123781771
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]carbamate
CID 138620334
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-[3-[3-[[(2R,4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propylsulfanyl]propyl]carbamate
CID 162407514
benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate
CID 171563874
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
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
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benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate (CID 90968853) is benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate is CC(=O)[C@@]1(O)[C@@H](CO)O[C@H](OCCNC(=O)OCc2ccccc2)[C@H](N=[N+]=[N-])[C@]1(O)C(C)=O.
What is the InChIKey of benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate?
The InChIKey is DAGHBBBPAIIVCL-HDHSKVTNSA-N. The full InChI is InChI=1S/C20H26N4O9/c1-12(26)19(29)15(10-25)33-17(16(23-24-21)20(19,30)13(2)27)31-9-8-22-18(28)32-11-14-6-4-3-5-7-14/h3-7,15-17,25,29-30H,8-11H2,1-2H3,(H,22,28)/t15-,16+,17+,19-,20-/m1/s1.
What are the key properties of benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate?
benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate has a molecular weight of 466.45 g/mol, XLogP of -0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 90968853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).