DTF
Summary
| Name: | 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID |
| Formula: | C37 H45 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 688.75 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid |
| OpenEye OEToolkits | 1.5.0 | [4-[(9S,13S,15E,17R)-9-(2-amino-2-oxo-ethyl)-13-(naphthalen-1-ylmethyl)-7,10,19-trioxo-8,11,20-triazaspiro[5.14]icos-15-en-17-yl]phenyl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5 |
| SMILES | CACTVS | 3.341 | NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | RHYFMOCFCFUTNH-GZNVFMSSSA-N |
