(4,5-dimethoxy-2-nitro-phenyl)methyl N-[N'-[(4S)-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-[2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentyl]carbamimidoyl]carbamate

Systemtic Name: (4,5-dimethoxy-2-nitro-phenyl)methyl N-[N'-[(4S)-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-4-[2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-oxidanylidene-pentyl]carbamimidoyl]carbamate Openeye Name: (4,5-dimethoxy-2-nitro-phenyl)methyl N-[N'-[(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentyl]carbamimidoyl]carbamate CAS Name: N-[amino-[(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-5-oxopentyl]iminomethyl]carbamic acid (4,5-dimethoxy-2-nitrophenyl)methyl ester IUPAC Name: (4,5-dimethoxy-2-nitrophenyl)methyl N-[N'-[(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamimidoyl]carbamate Traditional Name: N-[N'-[(4S)-5-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S,2S)-1-carbamoyl-2-methyl-butyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]-4-guanidino-butyl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-2-(glycylamino)-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-keto-pentyl]amidino]carbamic acid (4,5-dimethoxy-2-nitro-benzyl) ester Formula: C49H83N21O17 MolecularWeight: 1238.31382

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)NC(=O)OCC1=CC(=C(C=C1[N+](=O)[O-])OC)OC)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)NC(=O)OCC1=CC(=C(C=C1[N+](=O)[O-])OC)OC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN

InChI

InChI=1S/C49H83N21O17/c1-7-23(2)37(39(52)75)67-40(76)24(3)62-44(80)30(18-34(51)72)66-42(78)29(13-9-15-59-47(55)56)65-41(77)27(12-10-16-60-48(57)69-49(82)87-22-26-17-32(85-5)33(86-6)19-31(26)70(83)84)64-36(74)21-61-45(81)38(25(4)71)68-43(79)28(63-35(73)20-50)11-8-14-58-46(53)54/h17,19,23-25,27-30,37-38,71H,7-16,18,20-22,50H2,1-6H3,(H2,51,72)(H2,52,75)(H,61,81)(H,62,80)(H,63,73)(H,64,74)(H,65,77)(H,66,78)(H,67,76)(H,68,79)(H4,53,54,58)(H4,55,56,59)(H3,57,60,69,82)/t23-,24-,25+,27-,28-,29-,30-,37-,38-/m0/s1