[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate

C23H34N4O12 — CID 5288892

IUPAC[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(NOC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H34N4O12/c1-10(30)24-15-19(34)20(38-22-16(25-11(2)31)18(33)17(32)13(8-28)37-22)14(9-29)36-21(15)27-39-23(35)26-12-6-4-3-5-7-12/h3-7,13-22,27-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/t13-,14-,15-,16-,17-,18-,19-,20-,21?,22+/m1/s1
InChIKeyBBWGCCBTGWIIHW-LIVKOTSTSA-N
MW558.54 g/mol
LogP-3.35
Rot. Bonds9

About [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate

[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate (PubChem CID 5288892) has the molecular formula C23H34N4O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
PubChem CID5288892
Molecular FormulaC23H34N4O12
Molecular Weight558.54 g/mol
Exact Mass558.22
IUPAC Name[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(NOC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H34N4O12/c1-10(30)24-15-19(34)20(38-22-16(25-11(2)31)18(33)17(32)13(8-28)37-22)14(9-29)36-21(15)27-39-23(35)26-12-6-4-3-5-7-12/h3-7,13-22,27-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/t13-,14-,15-,16-,17-,18-,19-,20-,21?,22+/m1/s1
InChIKeyBBWGCCBTGWIIHW-LIVKOTSTSA-N
XLogP-3.35
TPSA237.40 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 5-3.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

D-Gluconimidic acid, 2-(acetylamino)-2-deoxy-N-(((phenylamino)carbonyl)oxy)-, delta-lactone, (1Z)-
CID 9576811
[(E)-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
CID 5486943
[(Z)-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(propanoylamino)oxan-2-ylidene]amino] N-phenylcarbamate
CID 11703360
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 28960312
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-(phenylcarbamoyloxy)azanium
CID 72200583
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-(phenylcarbamoyloxy)azanium
CID 72200584
N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(phenylcarbamothioyl)amino]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 24776265
CID 6102785
CID 6102785
(Z)-[(3r,4r,5r,6r)-3-Acetamido-6-(Hydroxymethyl)-4,5-Bis(Oxidanyl)oxan-2-Ylidene]amino] N-Phenylcarbamate
CID 25228323
(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]-N-phenylpropanamide
CID 52943079
(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide
CID 52943111
(2R)-2-[[(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-anilino-5-oxopentanoic acid
CID 52945508

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The IUPAC name of [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate (CID 5288892) is [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(NOC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
The InChIKey is BBWGCCBTGWIIHW-LIVKOTSTSA-N. The full InChI is InChI=1S/C23H34N4O12/c1-10(30)24-15-19(34)20(38-22-16(25-11(2)31)18(33)17(32)13(8-28)37-22)14(9-29)36-21(15)27-39-23(35)26-12-6-4-3-5-7-12/h3-7,13-22,27-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/t13-,14-,15-,16-,17-,18-,19-,20-,21?,22+/m1/s1.
What are the key properties of [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate?
[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate has a molecular weight of 558.54 g/mol, XLogP of -3.35, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 5288892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).