FRG
Summary
Name: | 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER |
Synonyms: | (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER |
Formula: | C26 H30 N4 O3 |
Formal charge: | 0 |
Formula weight: | 446.541 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | methyl N-{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}-4-(phenylethynyl)-L-phenylalaninate |
OpenEye OEToolkits | 1.5.0 | methyl (2S)-2-[2-[(3R)-1-carbamimidoylpiperidin-3-yl]ethanoylamino]-3-[4-(2-phenylethynyl)phenyl]propanoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc3ccc(C#Cc2ccccc2)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[C@H]3CCCN(C3)C(N)=N |
SMILES | CACTVS | 3.341 | COC(=O)[CH](Cc1ccc(cc1)C#Cc2ccccc2)NC(=O)C[CH]3CCCN(C3)C(N)=N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)C#Cc3ccccc3)C(=O)OC |
InChI | InChI | 1.03 | InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1 |
InChIKey | InChI | 1.03 | MRNGXYMKYHNMLV-PKTZIBPZSA-N |