75A
Summary
| Name: | N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide |
| Formula: | C24 H28 F2 I N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 680.377 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[4-[(2S)-2-acetamido-3-[[(2S)-1-azanyl-5-[(3-iodanylphenyl)carbonylamino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(I)ccc1)NCCCC(C(=O)N)NC(=O)C(NC(=O)C)Cc2ccc(cc2)C(F)(F)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H28F2IN4O7P/c1-14(32)30-20(12-15-7-9-17(10-8-15)24(25,26)39(36,37)38)23(35)31-19(21(28)33)6-3-11-29-22(34)16-4-2-5-18(27)13-16/h2,4-5,7-10,13,19-20H,3,6,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,32)(H,31,35)(H2,36,37,38)/t19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | DSHZHFAULLMSCZ-PMACEKPBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c2cccc(I)c2)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCCNC(=O)c2cccc(I)c2)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c2cccc(c2)I)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c2cccc(c2)I)C(=O)N |
