(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2,5-bis(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methyl-pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2,5-bis(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methyl-pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2,5-bis(benzyloxycarbonylamino)pentanoyl]amino]-4-methyl-pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: (3S)-3-phenyl-3-[[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-[[(2S)-4-methyl-1-oxo-2-[[(2S)-1-oxo-2,5-bis(phenylmethoxycarbonylamino)pentyl]amino]pentyl]amino]-1-oxohexyl]amino]propanoic acid IUPAC Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2,5-bis(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2,5-bis(benzyloxycarbonylamino)pentanoyl]amino]-4-methyl-pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propionic acid Formula: C42H55N5O13 MolecularWeight: 837.9118

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(C(C(C(=O)NC(CC(=O)O)C1=CC=CC=C1)O)O)O)NC(=O)C(CCCNC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C1=CC=CC=C1)O)O)O)NC(=O)[C@H](CCCNC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C42H55N5O13/c1-26(2)21-32(39(55)46-33(23-48)35(51)36(52)37(53)40(56)44-31(22-34(49)50)29-17-10-5-11-18-29)45-38(54)30(47-42(58)60-25-28-15-8-4-9-16-28)19-12-20-43-41(57)59-24-27-13-6-3-7-14-27/h3-11,13-18,26,30-33,35-37,48,51-53H,12,19-25H2,1-2H3,(H,43,57)(H,44,56)(H,45,54)(H,46,55)(H,47,58)(H,49,50)/t30-,31-,32-,33-,35+,36+,37-/m0/s1