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4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

Formula:C21H41N5O12 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is not a drug-like molecule.
MolName4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
MolecularFormulaC21H41N5O12
SmilesNCCC(C(N[C@H](C[C@@H]([C@H]([C@@H]1OC([C@@H]2O)O[C@H](CO)[C@@H]2O)O[C@H]([C@@H]([C@H]2O)N)O[C@H](CN)[C@H]2O)N)[C@@H]1O)=O)O
InChIInChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7-,8?,9-,10+,11-,12+,13+,14-,15+,16-,17+,18-,20-,21?/m1/s1
InChIKXEQLFNPSYWZPOW-RVWRDMTGSA-N
TotalMolweight555.58
Molweight555.58
MonoisotopicMass555.275175
CLogP-7.9931
CLogS0.104
H Acceptors17
H Donors12
TotalSurfaceArea377.04
Relative PSA0.57628
PolarSurfaceArea311.71
Druglikeness2.4527
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.42105
Fragments1
Non HAtoms38
NonCHAtoms17
Electronegative Atoms17
StereoCenters15
Rotatable Bond10
Rings Closures3
Small Rings3
Sp3Atoms35
Amides1
Amines4
AlkylAmines4
BasicNitrogens4
StereoConunknown chirality

Request More Details | 4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide


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