(4S)-5-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-4-methyl-1-[[(2S)-3-(4-nitrophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-6-azanyl-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]hexano

Systemtic Name: (4S)-5-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2R)-1-[[2-[[(2S)-4-methyl-1-[[(2S)-3-(4-nitrophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2S)-6-azanyl-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]hexano Openeye Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-hydroxy-1-[[(1R)-2-[[2-[[(1S)-1-[[(1S)-2-hydroxy-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-oxo-propyl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-hydroxy-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-hydroxy-1-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-hydroxy-1-[[(1R)-2-[[2-[[(1S)-1-[[(1S)-2-hydroxy-2-keto-1-(4-nitrobenzyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-keto-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-keto-propyl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]hexanoyl]amino]-5-keto-valeric acid Formula: C57H93N15O19S MolecularWeight: 1324.50242

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O)N

InChI

InChI=1S/C57H93N15O19S/c1-7-31(6)47(61)56(87)66-35(13-9-11-21-59)49(80)65-36(18-19-45(75)76)51(82)68-39(25-43(60)73)54(85)67-38(23-30(4)5)53(84)64-34(12-8-10-20-58)50(81)69-40(26-46(77)78)55(86)71-42(28-92)48(79)62-27-44(74)63-37(22-29(2)3)52(83)70-41(57(88)89)24-32-14-16-33(17-15-32)72(90)91/h14-17,29-31,34-42,47,92H,7-13,18-28,58-59,61H2,1-6H3,(H2,60,73)(H,62,79)(H,63,74)(H,64,84)(H,65,80)(H,66,87)(H,67,85)(H,68,82)(H,69,81)(H,70,83)(H,71,86)(H,75,76)(H,77,78)(H,88,89)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1