A1BDS
Summary
| Name: | N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide |
| Formula: | C29 H48 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 572.743 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-~{N}-[5-[3-[4-(3-azanylpropylamino)butylamino]propanoylamino]pentyl]-2-[2-(1~{H}-indol-3-yl)ethanoylamino]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NCCCNCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[NH]c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C29H48N8O4/c30-12-8-15-32-13-6-7-14-33-18-11-27(39)34-16-4-1-5-17-35-29(41)25(20-26(31)38)37-28(40)19-22-21-36-24-10-3-2-9-23(22)24/h2-3,9-10,21,25,32-33,36H,1,4-8,11-20,30H2,(H2,31,38)(H,34,39)(H,35,41)(H,37,40)/t25-/m1/s1 |
| InChIKey | InChI | 1.06 | ILUCYJIKJBTHOD-RUZDIDTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.385 | NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c(c[nH]2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNCCCN |
