A1LU7
Summary
| Name: | 2-[(2~{R},5~{R},8~{S},11~{S})-8-(4-azanylbutyl)-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid |
| Formula: | C27 H41 N9 O7 |
| Formal charge: | 0 |
| Formula weight: | 603.671 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{R},5~{R},8~{S},11~{S})-8-(4-azanylbutyl)-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H41N9O7/c28-11-5-4-9-18-24(41)34-17(10-6-12-31-27(29)30)23(40)32-15-21(37)33-20(14-22(38)39)26(43)36-19(25(42)35-18)13-16-7-2-1-3-8-16/h1-3,7-8,17-20H,4-6,9-15,28H2,(H,32,40)(H,33,37)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H4,29,30,31)/t17-,18-,19+,20+/m0/s1 |
| InChIKey | InChI | 1.06 | NVHPXYIRNJFKTE-VNTMZGSJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H]1NC(=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 | NCCCC[CH]1NC(=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)CCCCN)Cc2ccccc2)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CC(=O)O)CCCNC(=N)N)CCCCN |
