ethanoic acid; ethyl 3-[[(3S)-1-(4-carbamimidoylphenyl)-2-oxidanylidene-pyrrolidin-3-yl]carbamoylamino]propanoate; hydrate

Systemtic Name: ethanoic acid; ethyl 3-[[(3S)-1-(4-carbamimidoylphenyl)-2-oxidanylidene-pyrrolidin-3-yl]carbamoylamino]propanoate; hydrate Openeye Name: acetic acid; ethyl 3-[[(3S)-1-(4-carbamimidoylphenyl)-2-oxo-pyrrolidin-3-yl]carbamoylamino]propanoate; hydrate CAS Name: acetic acid; 3-[[[[(3S)-1-(4-carbamimidoylphenyl)-2-oxo-3-pyrrolidinyl]amino]-oxomethyl]amino]propanoic acid ethyl ester; hydrate IUPAC Name: acetic acid; ethyl 3-[[(3S)-1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate; hydrate Traditional Name: acetic acid; 3-[[(3S)-1-(4-amidinophenyl)-2-keto-pyrrolidin-3-yl]carbamoylamino]propionic acid ethyl ester; hydrate Formula: C19H29N5O7 MolecularWeight: 439.46286

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCNC(=O)NC1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O.O

Isomeric SMILES

CCOC(=O)CCNC(=O)N[C@H]1CCN(C1=O)C2=CC=C(C=C2)C(=N)N.CC(=O)O.O

InChI

InChI=1S/C17H23N5O4.C2H4O2.H2O/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19;1-2(3)4;/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25);1H3,(H,3,4);1H2/t13-;;/m0../s1