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5-benzyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C26H28N4O5 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-benzyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.
MolName5-benzyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC26H28N4O5
SmilesNC(NCCCC(C(C1C(N2Cc3ccccc3)=O)C2=O)(C(O)=O)NC1/C=C/c1ccccc1)=O
InChIInChI=1S/C26H28N4O5/c27-25(35)28-15-7-14-26(24(33)34)21-20(19(29-26)13-12-17-8-3-1-4-9-17)22(31)30(23(21)32)16-18-10-5-2-6-11-18/h1-6,8-13,19-21,29H,7,14-16H2,(H,33,34)(H3,27,28,35)/b13-12+
InChIKFSOCMSYUUMCVIR-OUKQBFOZSA-N
TotalMolweight476.531
Molweight476.531
MonoisotopicMass476.205971
CLogP-1.0283
CLogS-3.881
H Acceptors9
H Donors4
TotalSurfaceArea354.56
Relative PSA0.30178
PolarSurfaceArea141.83
Druglikeness2.1368
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.42857
Fragments1
Non HAtoms35
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms4
Amides3
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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