BTH
Summary
Name: | 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID |
Formula: | C30 H31 N5 O5 S |
Formal charge: | 0 |
Formula weight: | 573.663 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (3S)-4-oxo-3-{[(2S)-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}pentanoic acid |
OpenEye OEToolkits | 1.5.0 | (3S)-4-oxo-3-[[(2S)-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]pentanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4 |
SMILES | CACTVS | 3.341 | CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4 |
InChI | InChI | 1.03 | InChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)/t22-,25+/m1/s1 |
InChIKey | InChI | 1.03 | FDQYFIJPZTYCIY-RDGATRHJSA-N |