(2S)-2-[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid

Systemtic Name: (2S)-2-[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid Openeye Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid CAS Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[[2-methylpropoxy(oxo)methyl]amino]-1-oxoethyl]amino]-3-(1,3-dithian-2-yl)-1-oxopropyl]amino]-1,2-dioxohexyl]amino]-1-oxoethyl]amino]-2-phenylacetic acid IUPAC Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid Traditional Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-(1,3-dithian-2-yl)propanoyl]amino]-2-keto-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid Formula: C36H53N5O9S2 MolecularWeight: 763.96412

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2SCCCS2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C

Isomeric SMILES

CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2SCCCS2)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C

InChI

InChI=1S/C36H53N5O9S2/c1-4-12-25(31(43)34(46)37-20-27(42)40-30(35(47)48)24-15-9-6-10-16-24)38-32(44)26(19-28-51-17-11-18-52-28)39-33(45)29(23-13-7-5-8-14-23)41-36(49)50-21-22(2)3/h6,9-10,15-16,22-23,25-26,28-30H,4-5,7-8,11-14,17-21H2,1-3H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t25?,26-,29-,30-/m0/s1