2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-oxidanylidene-4-phenylmethoxy-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]-3-methyl-butanoyl]amino]-5-[[azanyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-4-oxidanylidene-4-phenylmethoxy-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]-3-methyl-butanoyl]amino]-5-[[azanyl-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-benzyloxy-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]-3-methyl-butanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-benzofuran-5-yl)sulfonylamino]methylene]amino]pentanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-1,4-dioxo-4-phenylmethoxybutyl]amino]-1-oxo-3-phenylpropyl]-methylamino]-3-methyl-1-oxobutyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-benzoxy-4-keto-butanoyl]amino]-3-phenyl-propanoyl]-methyl-amino]-3-methyl-butanoyl]amino]-5-[[amino-[(2,2,4,6,7-pentamethylcoumaran-5-yl)sulfonylamino]methylene]amino]pentanoyl]amino]acetic acid Formula: C47H64N8O11S MolecularWeight: 949.12306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C(=C1C)S(=O)(=O)NC(=NCCCC(C(=O)NCC(=O)O)NC(=O)C(C(C)C)N(C)C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)OCC4=CC=CC=C4)N)N)C)CC(O2)(C)C

Isomeric SMILES

CC1=C2C(=C(C(=C1C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)OCC4=CC=CC=C4)N)N)C)CC(O2)(C)C

InChI

InChI=1S/C47H64N8O11S/c1-27(2)39(55(8)45(62)36(22-31-16-11-9-12-17-31)53-42(59)34(48)23-38(58)65-26-32-18-13-10-14-19-32)44(61)52-35(43(60)51-25-37(56)57)20-15-21-50-46(49)54-67(63,64)41-29(4)28(3)40-33(30(41)5)24-47(6,7)66-40/h9-14,16-19,27,34-36,39H,15,20-26,48H2,1-8H3,(H,51,60)(H,52,61)(H,53,59)(H,56,57)(H3,49,50,54)/t34-,35-,36+,39-/m0/s1