(3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]hexanoyl]amino]-4-oxidanylidene-4-sulfanyl-butanoic acid

Systemtic Name: (3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]hexanoyl]amino]-4-oxidanylidene-4-sulfanyl-butanoic acid Openeye Name: (3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-oxo-4-sulfanyl-butanoic acid CAS Name: (3S)-3-[[(2R)-2-ethyl-1-oxo-6-[[oxo-[4-(2-quinoxalinylamino)phenyl]methyl]amino]hexyl]amino]-4-mercapto-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-oxo-4-sulfanylbutanoic acid Traditional Name: (3S)-3-[[(2R)-2-ethyl-6-[[4-(quinoxalin-2-ylamino)benzoyl]amino]hexanoyl]amino]-4-keto-4-mercapto-butyric acid Formula: C27H31N5O5S MolecularWeight: 537.63054

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CCCCNC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2)C(=O)NC(CC(=O)O)C(=O)S

Isomeric SMILES

CC[C@H](CCCCNC(=O)C1=CC=C(C=C1)NC2=NC3=CC=CC=C3N=C2)C(=O)N[C@@H](CC(=O)O)C(=O)S

InChI

InChI=1S/C27H31N5O5S/c1-2-17(26(36)32-22(27(37)38)15-24(33)34)7-5-6-14-28-25(35)18-10-12-19(13-11-18)30-23-16-29-20-8-3-4-9-21(20)31-23/h3-4,8-13,16-17,22H,2,5-7,14-15H2,1H3,(H,28,35)(H,30,31)(H,32,36)(H,33,34)(H,37,38)/t17-,22+/m1/s1