calcium [(1R)-4-methoxy-1-[[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]butyl]-oxidanyl-borinate

Systemtic Name: calcium [(1R)-4-methoxy-1-[[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]carbonylamino]butyl]-oxidanyl-borinate Openeye Name: calcium [(1R)-1-[[(2S)-1-[(2R)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methoxy-butyl]-hydroxy-borinate CAS Name: calcium hydroxy-[(1R)-4-methoxy-1-[[oxo-[(2S)-1-[(2R)-1-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]-2-pyrrolidinyl]methyl]amino]butyl]borinate IUPAC Name: calcium hydroxy-[(1R)-4-methoxy-1-[[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]borinate Traditional Name: calcium [(1R)-1-[[(2S)-1-[(2R)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]prolyl]amino]-4-methoxy-butyl]-hydroxy-borinate Formula: C54H70B2CaN6O14 MolecularWeight: 1088.8654

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Descriptors Computed from Structure

Canonical SMILES:

B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)[O-].B(C(CCCOC)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)[O-].[Ca+2]

Isomeric SMILES

B([C@H](CCCOC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)[O-].B([C@H](CCCOC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)[O-].[Ca+2]

InChI

InChI=1S/2C27H35BN3O7.Ca/c2*1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21;/h2*2-7,10-13,22-24,35H,8-9,14-19H2,1H3,(H,29,34)(H,30,32);/q2*-1;+2/t2*22-,23+,24+;/m11./s1