162
Summary
| Name: | (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]-PYRROL-1-YL} -1-CYCLOHEXYLMETHYL-2-OXO-ETHYLAMINO)-ACETIC ACID |
| Formula: | C23 H32 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 456.538 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-yl)methyl]carbamoyl}-1H-pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]glycine |
| OpenEye OEToolkits | 1.7.0 | 2-[[(2R)-1-[2-[(5-carbamimidoyl-1-methyl-pyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3cc(C(=[N@H])N)n(c3)C |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N |
| SMILES | CACTVS | 3.370 | Cn1cc(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | NWTFRWIXCVUIDS-QGZVFWFLSA-N |
