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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-phenylpropanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid

Formula:C37H45N5O17 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-phenylpropanoyl]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-phenylpropanoyl]amino]butanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
MolecularFormulaC37H45N5O17
SmilesC#CC[C@@H](C=O)C([C@H](CCC(O)=O)NC([C@@H](CCC(O)=O)NC([C@H](Cc1ccccc1)NC([C@H](CCC(O)=O)NC([C@H](CC(O)=O)NC(CCC(O)=O)=O)=O)=O)=O)=O)=O
InChIInChI=1S/C37H45N5O17/c1-2-6-21(19-43)33(55)22(9-13-28(45)46)39-34(56)23(10-14-29(47)48)40-36(58)25(17-20-7-4-3-5-8-20)42-35(57)24(11-15-30(49)50)41-37(59)26(18-32(53)54)38-27(44)12-16-31(51)52/h1,3-5,7-8,19,21-26H,6,9-18H2,(H,38,44)(H,39,56)(H,40,58)(H,41
InChIKNKNBOWQXQRLNRP-KHHRQSBUSA-N
TotalMolweight831.782
Molweight831.782
MonoisotopicMass831.28105
CLogP-3.6474
CLogS-3.303
H Acceptors22
H Donors10
TotalSurfaceArea627.27
Relative PSA0.44523
PolarSurfaceArea366.14
Druglikeness-1.0798
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.40678
Fragments1
Non HAtoms59
NonCHAtoms22
Electronegative Atoms22
StereoCenters6
Rotatable Bond29
Rings Closures1
Small Rings1
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms22
Symmetricatoms2
Amides5
AcidicOxygens5
StereoConthis enantiomer

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