ethyl (2S)-2-[3-[[(Z)-2-benzamido-3-[[3,5-bis(bromanyl)pyridin-2-yl]amino]prop-2-enoyl]amino]propanoylamino]-3-phenyl-propanoate

Systemtic Name: ethyl (2S)-2-[3-[[(Z)-2-benzamido-3-[[3,5-bis(bromanyl)pyridin-2-yl]amino]prop-2-enoyl]amino]propanoylamino]-3-phenyl-propanoate Openeye Name: ethyl (2S)-2-[3-[[(Z)-2-benzamido-3-[(3,5-dibromo-2-pyridyl)amino]prop-2-enoyl]amino]propanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[3-[[(Z)-2-benzamido-3-[(3,5-dibromo-2-pyridinyl)amino]-1-oxoprop-2-enyl]amino]-1-oxopropyl]amino]-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[3-[[(Z)-2-benzamido-3-[(3,5-dibromopyridin-2-yl)amino]prop-2-enoyl]amino]propanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[3-[[(Z)-2-benzamido-3-[(3,5-dibromo-2-pyridyl)amino]acryloyl]amino]propanoylamino]-3-phenyl-propionic acid ethyl ester Formula: C29H29Br2N5O5 MolecularWeight: 687.37906

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)CCNC(=O)C(=CNC2=C(C=C(C=N2)Br)Br)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCNC(=O)/C(=C/NC2=C(C=C(C=N2)Br)Br)/NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C29H29Br2N5O5/c1-2-41-29(40)23(15-19-9-5-3-6-10-19)35-25(37)13-14-32-28(39)24(36-27(38)20-11-7-4-8-12-20)18-34-26-22(31)16-21(30)17-33-26/h3-12,16-18,23H,2,13-15H2,1H3,(H,32,39)(H,33,34)(H,35,37)(H,36,38)/b24-18-/t23-/m0/s1