(2S)-2-[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-(1,5-dihydro-2,4-benzodithiepin-3-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-(1,5-dihydro-2,4-benzodithiepin-3-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-(1,5-dihydro-2,4-benzodithiepin-3-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-(1,5-dihydro-2,4-benzodithiepin-3-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-(1,5-dihydro-2,4-benzodithiepin-3-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-(1,5-dihydro-2,4-benzodithiepin-3-yl)propanoyl]amino]-2-keto-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid Formula: C41H55N5O9S2 MolecularWeight: 826.0335

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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(CC2SCC3=CC=CC=C3CS2)NC(=O)C(C4CCCCC4)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](CC2SCC3=CC=CC=C3CS2)NC(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C

InChI

InChI=1S/C41H55N5O9S2/c1-4-13-30(36(48)39(51)42-21-32(47)45-35(40(52)53)27-16-9-6-10-17-27)43-37(49)31(20-33-56-23-28-18-11-12-19-29(28)24-57-33)44-38(50)34(26-14-7-5-8-15-26)46-41(54)55-22-25(2)3/h6,9-12,16-19,25-26,30-31,33-35H,4-5,7-8,13-15,20-24H2,1-3H3,(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,46,54)(H,52,53)/t30?,31-,34-,35-/m0/s1