(2R)-3-amino-2-[2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile
Formula:C18H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-3-amino-2-[2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2R)-3-amino-2-[2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile |
| MolecularFormula | C18H17N5O3 |
| Smiles | C=C([C@@H](C(CN(C([C@H](Cc1c[nH]c2c1cccc2)N1)=O)C1=O)=O)C#N)N |
| InChI | InChI=1S/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,21H,1,6,9,20H2,(H,22,26)/t13-,15+/m0/s1 |
| InChIK | GEPIESUDSYJEGH-DZGCQCFKSA-N |
| TotalMolweight | 351.365 |
| Molweight | 351.365 |
| MonoisotopicMass | 351.13314 |
| CLogP | 0.3736 |
| CLogS | -3.45 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 264.44 |
| Relative PSA | 0.36662 |
| PolarSurfaceArea | 132.08 |
| Druglikeness | -0.39536 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R)-3-amino-2-[2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile | 2 - (2R)-3-amino-2-[2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile
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