KFR
Summary
| Name: | methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate |
| Synonyms: | (2S-3R)-3-Amino-2-Hydroxybutyryl derivative |
| Formula: | C28 H36 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 540.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H36N4O7/c1-16(2)12-23(31-27(36)25(34)21(29)15-39-19-10-8-18(33)9-11-19)26(35)32-24(28(37)38-3)13-17-14-30-22-7-5-4-6-20(17)22/h4-11,14,16,21,23-25,30,33-34H,12-13,15,29H2,1-3H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+/m1/s1 |
| InChIKey | InChI | 1.06 | WXYVFLSKRTUFAE-VZVHPENPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc3ccc(O)cc3 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)[C@H]([C@@H](COc3ccc(cc3)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)OC)NC(=O)C(C(COc3ccc(cc3)O)N)O |
