calcium (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: calcium (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: calcium (3S)-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-3-(3,3-dimethylbutylamino)-4-oxo-butanoate CAS Name: calcium (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate IUPAC Name: calcium (3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate Traditional Name: calcium (3S)-4-[[(1S)-1-benzyl-2-keto-2-methoxy-ethyl]amino]-3-(3,3-dimethylbutylamino)-4-keto-butyrate Formula: C40H58CaN4O10 MolecularWeight: 794.98732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CCNC(CC(=O)[O-])C(=O)NC(CC1=CC=CC=C1)C(=O)OC.CC(C)(C)CCNC(CC(=O)[O-])C(=O)NC(CC1=CC=CC=C1)C(=O)OC.[Ca+2]

Isomeric SMILES

CC(C)(C)CCN[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC.CC(C)(C)CCN[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC.[Ca+2]

InChI

InChI=1S/2C20H30N2O5.Ca/c2*1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14;/h2*5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24);/q;;+2/p-2/t2*15-,16-;/m00./s1