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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-chlorophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid

Formula:C37H44N5O17Cl 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-chlorophenyl)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-chlorophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
MolecularFormulaC37H44N5O17Cl
SmilesC#CC[C@@H](C=O)C([C@H](CCC(O)=O)NC([C@@H](CCC(O)=O)NC([C@H](Cc(cc1)ccc1Cl)NC([C@H](CCC(O)=O)NC([C@H](CC(O)=O)NC(CCC(O)=O)=O)=O)=O)=O)=O)=O
InChIInChI=1S/C37H44ClN5O17/c1-2-3-20(18-44)33(56)22(8-12-28(46)47)40-34(57)23(9-13-29(48)49)41-36(59)25(16-19-4-6-21(38)7-5-19)43-35(58)24(10-14-30(50)51)42-37(60)26(17-32(54)55)39-27(45)11-15-31(52)53/h1,4-7,18,20,22-26H,3,8-17H2,(H,39,45)(H,40,57)(H,41,59)(
InChIKQXOREIQIFYBYQL-QCMPWGGGSA-N
TotalMolweight866.227
Molweight866.227
MonoisotopicMass865.242077
CLogP-3.0414
CLogS-4.039
H Acceptors22
H Donors10
TotalSurfaceArea642.69
Relative PSA0.43455
PolarSurfaceArea366.14
Druglikeness-1.0147
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.4
Fragments1
Non HAtoms60
NonCHAtoms23
Electronegative Atoms23
StereoCenters6
Rotatable Bond29
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms22
Symmetricatoms2
Amides5
AcidicOxygens5
StereoConthis enantiomer

Request More Details | (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-chlorophenyl)propanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid


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