A1D8K
Summary
| Name: | (2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide |
| Synonyms: | HF51116 |
| Formula: | C29 H46 N8 O |
| Formal charge: | 0 |
| Formula weight: | 522.729 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-5-[bis(azanyl)methylideneamino]-~{N}-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H46N8O/c30-29(31)35-18-6-11-27(36-22-26-10-4-5-17-34-26)28(38)37-21-24-14-12-23(13-15-24)20-32-16-7-19-33-25-8-2-1-3-9-25/h4-5,10,12-15,17,25,27,32-33,36H,1-3,6-9,11,16,18-22H2,(H,37,38)(H4,30,31,35)/t27-/m0/s1 |
| InChIKey | InChI | 1.06 | AMGQQWNQWHMPHG-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(N)=NCCC[C@H](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2 |
| SMILES | CACTVS | 3.385 | NC(N)=NCCC[CH](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN[C@@H](CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CNC(CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 |
