IXJ
Summary
| Name: | (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid |
| Formula: | C27 H46 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 562.705 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H46N8O5/c28-15-7-4-12-20(24(37)32-17-9-6-14-22(26(39)40)35-27(30)31)34-25(38)21(13-5-8-16-29)33-23(36)18-19-10-2-1-3-11-19/h1-3,10-11,20-22H,4-9,12-18,28-29H2,(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H4,30,31,35)/t20-,21-,22+/m0/s1 |
| InChIKey | InChI | 1.06 | XTCNOWZXILHRRG-FDFHNCONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[CH](NC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)O)NC(=N)N |
