tert-butyl 2-[(2S,5S,8R,11S)-11-[3-[[azanyl-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylidene]amino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-phenyl-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoate

Systemtic Name: tert-butyl 2-[(2S,5S,8R,11S)-11-[3-[[azanyl-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylidene]amino]propyl]-3,6,9,12,15-pentakis(oxidanylidene)-5-phenyl-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoate Openeye Name: tert-butyl 2-[(2S,5S,8R,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylene]amino]propyl]-8-isopropyl-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate CAS Name: 2-[(2S,5S,8R,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-3,6,9,12,15-pentaoxo-5-phenyl-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(2S,5S,8R,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-3,6,9,12,15-pentaoxo-5-phenyl-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate Traditional Name: 2-[(2S,5S,8R,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylene]amino]propyl]-8-isopropyl-3,6,9,12,15-pentaketo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid tert-butyl ester Formula: C39H56N8O10S MolecularWeight: 828.97454

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)C3=CC=CC=C3)CC(=O)OC(C)(C)C)N)C)C)OC

Isomeric SMILES

CC1=CC(=C(C(=C1S(=O)(=O)NC(=NCCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)C(C)C)C3=CC=CC=C3)CC(=O)OC(C)(C)C)N)C)C)OC

InChI

InChI=1S/C39H56N8O10S/c1-21(2)31-36(52)44-26(16-13-17-41-38(40)47-58(54,55)33-22(3)18-28(56-9)23(4)24(33)5)34(50)42-20-29(48)43-27(19-30(49)57-39(6,7)8)35(51)46-32(37(53)45-31)25-14-11-10-12-15-25/h10-12,14-15,18,21,26-27,31-32H,13,16-17,19-20H2,1-9H3,(H,42,50)(H,43,48)(H,44,52)(H,45,53)(H,46,51)(H3,40,41,47)/t26-,27-,31+,32-/m0/s1