N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide

C23H32N2O12Se — CID 57327914

IUPACN-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide
SMILESO=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H32N2O12Se/c26-8-11-15(29)16(30)19(33)23(36-11)37-20-12(9-27)35-21(18(32)17(20)31)24-14(28)6-3-7-25-22(34)10-4-1-2-5-13(10)38-25/h1-2,4-5,11-12,15-21,23,26-27,29-33H,3,6-9H2,(H,24,28)/t11-,12-,15+,16+,17-,18-,19-,20-,21-,23+/m1/s1
InChIKeyCLFDOPVHFGXCSJ-CYOUEGAKSA-N
MW607.47 g/mol
LogP-4.42
Rot. Bonds9

About N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide

N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide (PubChem CID 57327914) has the molecular formula C23H32N2O12Se and a molecular weight of 607.47 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide
PubChem CID57327914
Molecular FormulaC23H32N2O12Se
Molecular Weight607.47 g/mol
Exact Mass608.11
IUPAC NameN-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide
SMILESO=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H32N2O12Se/c26-8-11-15(29)16(30)19(33)23(36-11)37-20-12(9-27)35-21(18(32)17(20)31)24-14(28)6-3-7-25-22(34)10-4-1-2-5-13(10)38-25/h1-2,4-5,11-12,15-21,23,26-27,29-33H,3,6-9H2,(H,24,28)/t11-,12-,15+,16+,17-,18-,19-,20-,21-,23+/m1/s1
InChIKeyCLFDOPVHFGXCSJ-CYOUEGAKSA-N
XLogP-4.42
TPSA220.40 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 5-4.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide (CID 57327914) is N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide is O=C(CCCn1[se]c2ccccc2c1=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide?
The InChIKey is CLFDOPVHFGXCSJ-CYOUEGAKSA-N. The full InChI is InChI=1S/C23H32N2O12Se/c26-8-11-15(29)16(30)19(33)23(36-11)37-20-12(9-27)35-21(18(32)17(20)31)24-14(28)6-3-7-25-22(34)10-4-1-2-5-13(10)38-25/h1-2,4-5,11-12,15-21,23,26-27,29-33H,3,6-9H2,(H,24,28)/t11-,12-,15+,16+,17-,18-,19-,20-,21-,23+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide?
N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide has a molecular weight of 607.47 g/mol, XLogP of -4.42, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(3-oxo-1,2-benzoselenazol-2-yl)butanamide is sourced from PubChem (CID 57327914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).