X1V
Summary
| Name: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide |
| Synonyms: | macrocycle X1vE 5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide |
| Formula: | C26 H32 Cl N5 O5 S3 |
| Formal charge: | 0 |
| Formula weight: | 626.211 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | YNRUDSNJNOWNHB-PGRDOPGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H](C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl |
