(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C27H38N8O9S MolecularWeight: 650.70382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)N

Isomeric SMILES

CSCC[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)N

InChI

InChI=1S/C27H38N8O9S/c1-45-7-6-18(24(40)35-21(27(43)44)9-15-11-30-13-31-15)32-26(42)20(10-22(29)38)34-25(41)19(33-23(39)17(28)12-36)8-14-2-4-16(37)5-3-14/h2-5,11,13,17-21,36-37H,6-10,12,28H2,1H3,(H2,29,38)(H,30,31)(H,32,42)(H,33,39)(H,34,41)(H,35,40)(H,43,44)/t17-,18-,19-,20-,21-/m0/s1