4D0

N-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine

Created: 2015-03-02
Last modified:  2015-11-18

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count5
Bond Count59
Aromatic Bond Count12
2D diagram of 4D0
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Chemical Component Summary

NameN-{[3-(biphenyl-4-yl)propanoyl]carbamoyl}-beta-D-glucopyranosylamine
Systematic Name (OpenEye OEToolkits)N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-3-(4-phenylphenyl)propanamide
FormulaC22 H26 N2 O7
Molecular Weight430.451
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(ccc(c1)CCC(=O)NC(=O)NC2OC(CO)C(O)C(C2O)O)c3ccccc3
SMILESCACTVS3.385OC[CH]1O[CH](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](NC(=O)NC(=O)CCc2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)c2ccc(cc2)CCC(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChIInChI1.03 InChI=1S/C22H26N2O7/c25-12-16-18(27)19(28)20(29)21(31-16)24-22(30)23-17(26)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18-21,25,27-29H,8,11-12H2,(H2,23,24,26,30)/t16-,18-,19+,20-,21-/m1/s1
InChIKeyInChI1.03 DTCZORBBXRCGBE-QNDFHXLGSA-N

Related Resource References

Resource NameReference
PubChem 92044991