(2S)-2-[[(2S)-2-(2-benzamidoethanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid hydrate

Systemtic Name: (2S)-2-[[(2S)-2-(2-benzamidoethanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid hydrate Openeye Name: (2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid hydrate CAS Name: (2S)-2-[[(2S)-2-[(2-benzamido-1-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methylpentanoic acid hydrate IUPAC Name: (2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid hydrate Traditional Name: (2S)-2-[[(2S)-2-(hippuroylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-valeric acid hydrate Formula: C21H29N5O6 MolecularWeight: 447.48486

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2.O

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)C2=CC=CC=C2.O

InChI

InChI=1S/C21H27N5O5.H2O/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14;/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31);1H2/t16-,17-;/m0./s1