Menu

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

Formula:C25H25N5O7 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC25H25N5O7
SmilesNC(NCCCC(C(C1C(N2c3cccc([N+]([O-])=O)c3)=O)C2=O)(C(O)=O)NC1/C=C/c1ccccc1)=O
InChIInChI=1S/C25H25N5O7/c26-24(35)27-13-5-12-25(23(33)34)20-19(18(28-25)11-10-15-6-2-1-3-7-15)21(31)29(22(20)32)16-8-4-9-17(14-16)30(36)37/h1-4,6-11,14,18-20,28H,5,12-13H2,(H,33,34)(H3,26,27,35)/b11-10+
InChIKHMNGWBLXQRYGNN-ZHACJKMWSA-N
TotalMolweight507.502
Molweight507.502
MonoisotopicMass507.1754
CLogP-1.8728
CLogS-4.863
H Acceptors12
H Donors4
TotalSurfaceArea364.47
Relative PSA0.37704
PolarSurfaceArea187.65
Druglikeness-3.6036
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.40541
Fragments1
Non HAtoms37
NonCHAtoms12
Electronegative Atoms12
StereoCenters4
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms2
Amides3
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

Request More Details | 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-[(E)-2-phenylethenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments