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

Formula:C29H32N2O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.

MolName	5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C29H32N2O4
Smiles	OC(C(CC1CCCCC1)(C(C1C(N2Cc3ccccc3)=O)C2=O)NC1/C=C/c1ccccc1)=O
InChI	InChI=1S/C29H32N2O4/c32-26-24-23(17-16-20-10-4-1-5-11-20)30-29(28(34)35,18-21-12-6-2-7-13-21)25(24)27(33)31(26)19-22-14-8-3-9-15-22/h1,3-5,8-11,14-17,21,23-25,30H,2,6-7,12-13,18-19H2,(H,34,35)/b17-16+
InChIK	BIDHBCFXEWQMCC-WUKNDPDISA-N
TotalMolweight	472.583
Molweight	472.583
MonoisotopicMass	472.236208
CLogP	1.4002
CLogS	-4.907
H Acceptors	6
H Donors	2
TotalSurfaceArea	357.11
Relative PSA	0.18826
PolarSurfaceArea	86.71
Druglikeness	-1.5432
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.42857
Fragments	1
Non HAtoms	35
NonCHAtoms	6
Electronegative Atoms	6
StereoCenters	4
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	14
Symmetricatoms	6
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
AcidicOxygens	1
StereoCon	unknown chirality

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

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