(2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Formula:C20H30N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is a drug-like molecule.
| MolName | (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide |
| MolecularFormula | C20H30N6O3 |
| Smiles | N[C@@H](Cc1ccccc1)C(NC([C@H](CCC1)N1[C@@H](CCCN=C(N)N)C=O)=O)=O |
| InChI | InChI=1S/C20H30N6O3/c21-16(12-14-6-2-1-3-7-14)18(28)25-19(29)17-9-5-11-26(17)15(13-27)8-4-10-24-20(22)23/h1-3,6-7,13,15-17H,4-5,8-12,21H2,(H4,22,23,24)(H,25,28,29)/t15-,16-,17-/m0/s1 |
| InChIK | RFULKDJDFTTYSV-ULQDDVLXSA-N |
| TotalMolweight | 402.497 |
| Molweight | 402.497 |
| MonoisotopicMass | 402.237939 |
| CLogP | -1.0376 |
| CLogS | -2.798 |
| H Acceptors | 9 |
| H Donors | 4 |
| TotalSurfaceArea | 318.91 |
| Relative PSA | 0.34947 |
| PolarSurfaceArea | 156.9 |
| Druglikeness | -0.23064 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 3 |
| Rotatable Bond | 10 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 3 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide | 2 - (2S)-N-[(2S)-2-amino-3-phenylpropanoyl]-1-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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