[(Z)-[(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-ylidene]amino] N-phenylcarbamate

C23H32N4O12 — CID 14703564

IUPAC[(Z)-[(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-ylidene]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)/C(=N/OC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N4O12/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/h3-7,13-20,22,28-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/b27-21-/t13-,14-,15-,16-,17-,18-,19-,20-,22+/m1/s1
InChIKeyKLGMDEUIPDNYHE-MUGQOBEMSA-N
MW556.53 g/mol
LogP-2.87
Rot. Bonds8

About [(Z)-[(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-ylidene]amino] N-phenylcarbamate

[(Z)-[(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-ylidene]amino] N-phenylcarbamate (PubChem CID 14703564) has the molecular formula C23H32N4O12 and a molecular weight of 556.53 g/mol. Its IUPAC name is [(Z)-[(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-ylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(Z)-[(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-ylidene]amino] N-phenylcarbamate
PubChem CID14703564
Molecular FormulaC23H32N4O12
Molecular Weight556.53 g/mol
Exact Mass556.20
IUPAC Name[(Z)-[(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-ylidene]amino] N-phenylcarbamate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)/C(=N/OC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H32N4O12/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/h3-7,13-20,22,28-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/b27-21-/t13-,14-,15-,16-,17-,18-,19-,20-,22+/m1/s1
InChIKeyKLGMDEUIPDNYHE-MUGQOBEMSA-N
XLogP-2.87
TPSA237.73 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(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-ylidene]amino] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(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-ylidene]amino] N-phenylcarbamate?
The IUPAC name of [(Z)-[(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-ylidene]amino] N-phenylcarbamate (CID 14703564) is [(Z)-[(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-ylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [(Z)-[(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-ylidene]amino] N-phenylcarbamate?
The canonical SMILES for [(Z)-[(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-ylidene]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(=N/OC(=O)Nc3ccccc3)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(Z)-[(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-ylidene]amino] N-phenylcarbamate?
The InChIKey is KLGMDEUIPDNYHE-MUGQOBEMSA-N. The full InChI is InChI=1S/C23H32N4O12/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/h3-7,13-20,22,28-29,32-34H,8-9H2,1-2H3,(H,24,30)(H,25,31)(H,26,35)/b27-21-/t13-,14-,15-,16-,17-,18-,19-,20-,22+/m1/s1.
What are the key properties of [(Z)-[(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-ylidene]amino] N-phenylcarbamate?
[(Z)-[(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-ylidene]amino] N-phenylcarbamate has a molecular weight of 556.53 g/mol, XLogP of -2.87, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(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-ylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 14703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).