tert-butyl (3S)-4-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]-[(2S)-2-azanylpropanoyl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]-[(2S)-2-azanylpropanoyl]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-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]-[(2S)-2-azanylpropanoyl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]-[(2S)-2-azanylpropanoyl]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-[[(2S)-2-aminopropanoyl]-[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-[2-[[4-[2-[[(1S)-1-[[(2S)-2-aminopropanoyl]-[(1S)-1-carbamoyl-3-methyl-butyl]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-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-2-amino-1-oxopropyl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-2-amino-1-oxopropyl]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-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-2-aminopropanoyl]amino]-3-[2-[[4-[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-2-aminopropanoyl]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-[[(2S)-2-aminopropanoyl]-[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-[2-[[4-[2-[[(1S)-1-[[(2S)-2-aminopropanoyl]-[(1S)-1-carbamoyl-3-methyl-butyl]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: C52H78N10O14 MolecularWeight: 1067.23432

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H](C(=O)N([C@@H](CC(C)C)C(=O)N)C(=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](CC(C)C)C(=O)N)C(=O)[C@H](C)N)C(=O)C3=C(C=CC(=C3C2=O)O)O)N

InChI

InChI=1S/C52H78N10O14/c1-25(2)21-33(45(55)69)61(47(71)27(5)53)49(73)31(23-37(65)75-51(7,8)9)59-19-17-57-29-13-14-30(40-39(29)43(67)41-35(63)15-16-36(64)42(41)44(40)68)58-18-20-60-32(24-38(66)76-52(10,11)12)50(74)62(48(72)28(6)54)34(46(56)70)22-26(3)4/h13-16,25-28,31-34,57-60,63-64H,17-24,53-54H2,1-12H3,(H2,55,69)(H2,56,70)/t27-,28-,31-,32-,33-,34-/m0/s1