FRI
Summary
Name: | 2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE |
Synonyms: | SP4160 |
Formula: | C33 H42 Cl2 N8 O4 |
Formal charge: | 0 |
Formula weight: | 685.644 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-(2-{4-[3-(4-{[4-(acetylamino)benzyl]oxy}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-N~2~-carbamimidoyl-D-leucinamide |
OpenEye OEToolkits | 1.5.0 | (2R)-N-[2-[4-[5-[4-[(4-acetamidophenyl)methoxy]-2,3-dichloro-phenyl]-2-methyl-pyrazol-3-yl]piperidin-1-yl]-2-oxo-ethyl]-2-carbamimidamido-4-methyl-pentanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)COc4ccc(c2nn(c(c2)C3CCN(C(=O)CNC(=O)C(NC(=[N@H])N)CC(C)C)CC3)C)c(Cl)c4Cl)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl |
SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N |
InChI | InChI | 1.03 | InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1 |
InChIKey | InChI | 1.03 | VCXMTWSYQSVWRK-AREMUKBSSA-N |