5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C30H29N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is a drug-like molecule.

MolName	5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormula	C30H29N3O4
Smiles	OC(C(C(C1C(N2CCNCc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChI	InChI=1S/C30H29N3O4/c34-28-24-25(29(35)33(28)18-17-31-19-22-9-5-2-6-10-22)27(30(36)37)32-26(24)23-15-13-21(14-16-23)12-11-20-7-3-1-4-8-20/h1-16,24-27,31-32H,17-19H2,(H,36,37)
InChIK	MOIKHUHUJVIYRA-UHFFFAOYSA-N
TotalMolweight	495.577
Molweight	495.577
MonoisotopicMass	495.215807
CLogP	-1.0286
CLogS	-4.299
H Acceptors	7
H Donors	3
TotalSurfaceArea	376.38
Relative PSA	0.20907
PolarSurfaceArea	98.74
Druglikeness	4.8211
Mutagenic	low
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.59459
Fragments	1
Non HAtoms	37
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	4
Rotatable Bond	9
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	6
Amides	1
Amines	2
AlkylAmines	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon	unknown chirality

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1 - 5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid | 2 - 5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

Request More Details | 5-[2-(benzylamino)ethyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

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