K5T
Summary
| Name: | (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid |
| Formula: | C27 H47 N11 O11 |
| Formal charge: | 0 |
| Formula weight: | 701.729 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H47N11O11/c1-14(29)25(46)38-16(24(30)45)6-7-18(39)37-17(26(47)36-15(2)27(48)49)5-3-4-8-31-20(41)10-33-22(43)12-35-23(44)13-34-21(42)11-32-19(40)9-28/h14-17H,3-13,28-29H2,1-2H3,(H2,30,45)(H,31,41)(H,32,40)(H,33,43)(H,34,42)(H,35,44)(H,36,47)(H,37,39)(H,38,46)(H,48,49)/t14-,15+,16+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | HUYIRRKHPBSVEV-HZMVEIRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[CH](C)C(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C(=O)N)N |
