A1D8K
(2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide
| Created: | 2024-06-04 |
| Last modified: | 2025-02-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 84 |
| Chiral Atom Count | 1 |
| Bond Count | 86 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2S)-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-(pyridin-2-ylmethylamino)pentanamide |
| Synonyms | HF51116 |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-5-[bis(azanyl)methylideneamino]-~{N}-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-2-(pyridin-2-ylmethylamino)pentanamide |
| Formula | C29 H46 N8 O |
| Molecular Weight | 522.729 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | NC(N)=NCCC[CH](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CNC(CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 |
| Canonical SMILES | CACTVS | 3.385 | NC(N)=NCCC[C@H](NCc1ccccn1)C(=O)NCc2ccc(CNCCCNC3CCCCC3)cc2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)CN[C@@H](CCCN=C(N)N)C(=O)NCc2ccc(cc2)CNCCCNC3CCCCC3 |
| 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 |
