A1LU4
Summary
| Name: | 2-[(2~{R},5~{R},8~{S},11~{S})-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid |
| Formula: | C27 H40 N8 O7 |
| Formal charge: | 0 |
| Formula weight: | 588.656 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{R},5~{R},8~{S},11~{S})-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18+,19+,22-/m0/s1 |
| InChIKey | InChI | 1.06 | AMLYAMJWYAIXIA-JYLXEMOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1N(C)C(=O)[CH](Cc2ccccc2)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CCCNC(N)=N)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@H]1C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)Cc2ccccc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)Cc2ccccc2)CC(=O)O)CCCNC(=N)N |
