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

Systemtic Name: tert-butyl 2-[(2S,5S,8S,11S)-11-[3-[[azanyl-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylidene]amino]propyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[(2-methylpropan-2-yl)oxymethyl]-3,6,9,12,15-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoate Openeye Name: tert-butyl 2-[(2S,5S,8S,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylene]amino]propyl]-8-[4-(tert-butoxycarbonylamino)butyl]-5-(tert-butoxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate CAS Name: 2-[(2S,5S,8S,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[(2-methylpropan-2-yl)oxymethyl]-8-[4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(2S,5S,8S,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-[(2-methylpropan-2-yl)oxymethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate Traditional Name: 2-[(2S,5S,8S,11S)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]methylene]amino]propyl]-8-[4-(tert-butoxycarbonylamino)butyl]-5-(tert-butoxymethyl)-3,6,9,12,15-pentaketo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid tert-butyl ester Formula: C44H73N9O13S MolecularWeight: 968.16792

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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)CCCCNC(=O)OC(C)(C)C)COC(C)(C)C)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)CCCCNC(=O)OC(C)(C)C)COC(C)(C)C)CC(=O)OC(C)(C)C)N)C)C)OC

InChI

InChI=1S/C44H73N9O13S/c1-25-21-32(63-13)26(2)27(3)35(25)67(61,62)53-40(45)46-20-16-18-28-36(56)48-23-33(54)49-30(22-34(55)65-43(7,8)9)38(58)52-31(24-64-42(4,5)6)39(59)51-29(37(57)50-28)17-14-15-19-47-41(60)66-44(10,11)12/h21,28-31H,14-20,22-24H2,1-13H3,(H,47,60)(H,48,56)(H,49,54)(H,50,57)(H,51,59)(H,52,58)(H3,45,46,53)/t28-,29-,30-,31-/m0/s1