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(4S,6S)-4-[[(2R)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid

Formula:C37H44N6O19 Mutagenic:none Tumorigenic:none Reproductive Effective:none (4S,6S)-4-[[(2R)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid is not a drug-like molecule.
MolName(4S,6S)-4-[[(2R)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
MolecularFormulaC37H44N6O19
SmilesC#CC[C@@H](C=O)C([C@H](CCC(O)=O)NC([C@@H](CCC(O)=O)NC([C@H](Cc(cc1)ccc1[N+]([O-])=O)NC([C@H](CCC(O)=O)NC([C@H](CC(O)=O)NC(CCC(O)=O)=O)=O)=O)=O)=O)=O
InChIInChI=1S/C37H44N6O19/c1-2-3-20(18-44)33(56)22(8-12-28(46)47)39-34(57)23(9-13-29(48)49)40-36(59)25(16-19-4-6-21(7-5-19)43(61)62)42-35(58)24(10-14-30(50)51)41-37(60)26(17-32(54)55)38-27(45)11-15-31(52)53/h1,4-7,18,20,22-26H,3,8-17H2,(H,38,45)(H,39,57)(H,40,
InChIKKWTKUSOFVSYPDR-QCMPWGGGSA-N
TotalMolweight876.779
Molweight876.779
MonoisotopicMass876.266129
CLogP-4.569
CLogS-3.763
H Acceptors25
H Donors10
TotalSurfaceArea650.94
Relative PSA0.47577
PolarSurfaceArea411.96
Druglikeness-6.0549
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.3871
Fragments1
Non HAtoms62
NonCHAtoms25
Electronegative Atoms25
StereoCenters6
Rotatable Bond30
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms23
Symmetricatoms2
Amides5
AcidicOxygens6
StereoConthis enantiomer

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