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

Systemtic Name: (phenylmethyl) 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]-5-[[azanyl-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoate Openeye Name: benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylene]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]acetate CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]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)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[1-(2,4,6-trimethylphenyl)sulfonylindol-3-yl]propanoyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate Traditional Name: 2-[[(2S)-2-[[(2S)-5-[[amino-(mesitylsulfonylamino)methylene]amino]-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(1-mesitylsulfonylindol-3-yl)propanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]acetic acid benzyl ester Formula: C54H71N9O10S2 MolecularWeight: 1070.32584

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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)NC(=O)C(C(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)NC(=O)[C@H](C(C)C)N)N)C

InChI

InChI=1S/C54H71N9O10S2/c1-31(2)46(55)52(67)60-43(27-40-29-63(44-21-15-14-19-41(40)44)75(71,72)49-37(9)25-34(6)26-38(49)10)51(66)59-42(20-16-22-57-54(56)62-74(69,70)48-35(7)23-33(5)24-36(48)8)50(65)61-47(32(3)4)53(68)58-28-45(64)73-30-39-17-12-11-13-18-39/h11-15,17-19,21,23-26,29,31-32,42-43,46-47H,16,20,22,27-28,30,55H2,1-10H3,(H,58,68)(H,59,66)(H,60,67)(H,61,65)(H3,56,57,62)/t42-,43-,46-,47-/m0/s1