3-[5-carbamimidoyl-2-[[1-ethyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoic acid; ethanoic acid

Systemtic Name: 3-[5-carbamimidoyl-2-[[1-ethyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoic acid; ethanoic acid Openeye Name: acetic acid; 3-[5-carbamimidoyl-2-[(1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propanoic acid CAS Name: acetic acid; 3-[5-carbamimidoyl-2-[[(1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)amino]-oxomethyl]phenyl]propanoic acid IUPAC Name: acetic acid; 3-[5-carbamimidoyl-2-[(1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propanoic acid Traditional Name: acetic acid; 3-[5-amidino-2-[(1-ethyl-2,5-diketo-3H-1,4-benzodiazepin-4-yl)carbamoyl]phenyl]propionic acid Formula: C24H27N5O7 MolecularWeight: 497.50048

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)CN(C(=O)C2=CC=CC=C21)NC(=O)C3=C(C=C(C=C3)C(=N)N)CCC(=O)O.CC(=O)O

Isomeric SMILES

CCN1C(=O)CN(C(=O)C2=CC=CC=C21)NC(=O)C3=C(C=C(C=C3)C(=N)N)CCC(=O)O.CC(=O)O

InChI

InChI=1S/C22H23N5O5.C2H4O2/c1-2-26-17-6-4-3-5-16(17)22(32)27(12-18(26)28)25-21(31)15-9-7-14(20(23)24)11-13(15)8-10-19(29)30;1-2(3)4/h3-7,9,11H,2,8,10,12H2,1H3,(H3,23,24)(H,25,31)(H,29,30);1H3,(H,3,4)