(phenylmethyl) 2-[[(2S)-2-[[(2S)-5-[[azanyl-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-azanyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoate

Systemtic Name: (phenylmethyl) 2-[[(2S)-2-[[(2S)-5-[[azanyl-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-azanyl-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoate Openeye Name: benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylene]amino]-2-[[(2S)-2-amino-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]acetate CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-[1-(2,4,6-trimethylphenyl)sulfonyl-3-indolyl]propyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-2-amino-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate Traditional Name: 2-[[(2S)-2-[[(2S)-5-[[amino-(mesitylsulfonylamino)methylene]amino]-2-[[(2S)-2-amino-3-(1-mesitylsulfonylindol-3-yl)propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]acetic acid benzyl ester Formula: C49H62N8O9S2 MolecularWeight: 971.19478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCCC(C(=O)NC(C(C)C)C(=O)NCC(=O)OCC2=CC=CC=C2)NC(=O)C(CC3=CN(C4=CC=CC=C43)S(=O)(=O)C5=C(C=C(C=C5C)C)C)N)N)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)OCC2=CC=CC=C2)NC(=O)[C@H](CC3=CN(C4=CC=CC=C43)S(=O)(=O)C5=C(C=C(C=C5C)C)C)N)N)C

InChI

InChI=1S/C49H62N8O9S2/c1-29(2)43(48(61)53-26-42(58)66-28-36-15-10-9-11-16-36)55-47(60)40(18-14-20-52-49(51)56-67(62,63)44-32(5)21-30(3)22-33(44)6)54-46(59)39(50)25-37-27-57(41-19-13-12-17-38(37)41)68(64,65)45-34(7)23-31(4)24-35(45)8/h9-13,15-17,19,21-24,27,29,39-40,43H,14,18,20,25-26,28,50H2,1-8H3,(H,53,61)(H,54,59)(H,55,60)(H3,51,52,56)/t39-,40-,43-/m0/s1