33Z
Summary
| Name: | (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID |
| Formula: | C31 H38 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 623.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-3-[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl]-2-(3-carbamimidamidophenyl)propanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(3-carbamimidamidophenyl)-3-[hydroxy-[(1R)-2-methyl-1-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoyl]amino]propyl]phosphoryl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(C(C)C)P(=O)(O)CC(c2cc(NC(=[N@H])N)ccc2)C(=O)O)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(NC(N)=N)c3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(NC(N)=N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(CP(=O)(C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H38N5O7P/c1-20(2)28(44(41,42)19-25(29(38)39)23-14-9-15-24(17-23)34-30(32)33)36-27(37)26(16-21-10-5-3-6-11-21)35-31(40)43-18-22-12-7-4-8-13-22/h3-15,17,20,25-26,28H,16,18-19H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)(H,41,42)(H4,32,33,34)/t25-,26-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | SYQCJJZICSZGRU-UNCTUWKVSA-N |
