3-[[3-[[(3R)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]propanoic acid

Systemtic Name: 3-[[3-[[(3R)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]propanoic acid Openeye Name: 3-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]propanoic acid CAS Name: 3-[[3-[[[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-oxomethyl]amino]phenyl]methylthio]propanoic acid IUPAC Name: 3-[[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]methylsulfanyl]propanoic acid Traditional Name: 3-[[3-[[(3R)-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzyl]thio]propionic acid Formula: C27H26N4O4S MolecularWeight: 502.58474

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CSCCC(=O)O)C4=CC=CC=C4

Isomeric SMILES

CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CSCCC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C27H26N4O4S/c1-31-22-13-6-5-12-21(22)24(19-9-3-2-4-10-19)29-25(26(31)34)30-27(35)28-20-11-7-8-18(16-20)17-36-15-14-23(32)33/h2-13,16,25H,14-15,17H2,1H3,(H,32,33)(H2,28,30,35)/t25-/m0/s1