0Z7
Summary
| Name: | N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| Formula: | C27 H38 Cl N6 O4 |
| Formal charge: | 1 |
| Formula weight: | 546.081 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-acetamido-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | SPENPXIFXGPVHG-UARRHKHWSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O |
