VWP
Summary
| Name: | N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide |
| Formula: | C29 H40 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 564.679 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(2~{S})-6-azanyl-1-[[(2~{S})-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-(2-naphthalen-1-ylethanoyl)-2,5-dihydropyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C(=O)NC(C(=O)N)CCCNC(=N)\N)CCCCN)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H40N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,7-11,14,22-24H,3-4,6,12-13,15-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | FRFITSHXIRHPKA-HJOGWXRNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cccc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)[CH]1C=CCN1C(=O)Cc2cccc3ccccc23)C(=O)N[CH](CCCNC(N)=N)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C=CCN1C(=O)Cc2cccc3c2cccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cccc2CC(=O)N3CC=CC3C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N |
