C25H29N5O8 | Cheminformatics
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4-[[(2S)-1-[[(2S)-1-[[(2S)-2-(4-nitroanilino)-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Formula:C25H29N5O8 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[[(2S)-1-[[(2S)-1-[[(2S)-2-(4-nitroanilino)-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is not a drug-like molecule.
MolName4-[[(2S)-1-[[(2S)-1-[[(2S)-2-(4-nitroanilino)-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
MolecularFormulaC25H29N5O8
SmilesC[C@@H](C(N[C@@H](C)C(NC([C@H](Cc1ccccc1)Nc(cc1)ccc1[N+]([O-])=O)=O)=O)=O)NC(CCC(O)=O)=O
InChIInChI=1S/C25H29N5O8/c1-15(26-21(31)12-13-22(32)33)23(34)27-16(2)24(35)29-25(36)20(14-17-6-4-3-5-7-17)28-18-8-10-19(11-9-18)30(37)38/h3-11,15-16,20,28H,12-14H2,1-2H3,(H,26,31)(H,27,34)(H,32,33)(H,29,35,36)/t15-,16-,20-/m0/s1
InChIKBBLQDNXVNFOTMR-FTRWYGJKSA-N
TotalMolweight527.532
Molweight527.532
MonoisotopicMass527.201615
CLogP-0.1549
CLogS-4.003
H Acceptors13
H Donors5
TotalSurfaceArea400.93
Relative PSA0.3855
PolarSurfaceArea199.52
Druglikeness-2.0171
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
StereoCenters3
Rotatable Bond13
Rings Closures2
Small Rings2
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms4
Amides3
Amines1
Aromatic Amines1
AcidicOxygens2
StereoConthis enantiomer

Request More Details | 4-[[(2S)-1-[[(2S)-1-[[(2S)-2-(4-nitroanilino)-3-phenylpropanoyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid


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