2-[2-[3-[[2-(ethylamino)-3-sulfanyl-propanoyl]-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[2-[3-[[2-(ethylamino)-3-sulfanyl-propanoyl]-methyl-amino]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-1-yl]ethanoylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[2-[3-[[2-(ethylamino)-3-sulfanyl-propanoyl]-methyl-amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[2-[3-[[2-(ethylamino)-3-mercapto-1-oxopropyl]-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-1-oxoethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-[3-[[2-(ethylamino)-3-sulfanylpropanoyl]-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-[3-[[2-(ethylamino)-3-mercapto-propanoyl]-methyl-amino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-(methylthio)butyric acid Formula: C28H35N5O5S2 MolecularWeight: 585.738

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(CS)C(=O)N(C)C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CCNC(CS)C(=O)N(C)C1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)CC(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C28H35N5O5S2/c1-4-29-21(17-39)26(35)32(2)25-27(36)33(16-23(34)30-20(28(37)38)14-15-40-3)22-13-9-8-12-19(22)24(31-25)18-10-6-5-7-11-18/h5-13,20-21,25,29,39H,4,14-17H2,1-3H3,(H,30,34)(H,37,38)