OTM
Summary
| Name: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide |
| Formula: | C26 H21 Cl N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 540.964 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2cc(c(n1nnnc1)cc2)\C=C\C(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5ccccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | YGQQLNQKNAXOKN-SYZXBLONSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(n2cnnn2)c(/C=C/C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc(n2cnnn2)c(C=CC(=O)N[CH](Cc3ccccc3)C(=O)Nc4ccc(cc4)c5[nH]nnn5)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl |
