tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethylamino]-4-oxidanylidene-butanoate

Systemtic Name: tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-bis(oxidanylidene)butan-2-yl]amino]ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethylamino]-4-oxidanylidene-butanoate Openeye Name: tert-butyl (3S)-4-[[(1S)-2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-[2-[[4-[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-tert-butoxy-3-oxo-propyl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethylamino]-4-oxo-butanoate CAS Name: (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethylamino]-4-oxobutanoic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]-4-oxobutanoate Traditional Name: (3S)-4-[[(1S)-2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-3-[2-[[4-[2-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-tert-butoxy-3-keto-propyl]amino]ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethylamino]-4-keto-butyric acid tert-butyl ester Formula: C46H66N10O14 MolecularWeight: 983.07484

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)OC(C)(C)C)NCCNC1=C2C(=C(C=C1)NCCNC(CC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N)C(=O)C3=C(C=CC(=C3C2=O)O)O

Isomeric SMILES

C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NCCNC1=C2C(=C(C=C1)NCCN[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N)C(=O)C3=C(C=CC(=C3C2=O)O)O

InChI

InChI=1S/C46H66N10O14/c1-21(39(47)63)53-41(65)23(3)55-43(67)27(19-31(59)69-45(5,6)7)51-17-15-49-25-11-12-26(34-33(25)37(61)35-29(57)13-14-30(58)36(35)38(34)62)50-16-18-52-28(20-32(60)70-46(8,9)10)44(68)56-24(4)42(66)54-22(2)40(48)64/h11-14,21-24,27-28,49-52,57-58H,15-20H2,1-10H3,(H2,47,63)(H2,48,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)/t21-,22-,23-,24-,27-,28-/m0/s1