(4S)-5-[[(2S)-5-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-5-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-4-amino-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-4-amino-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-valeric acid Formula: C54H83N15O18 MolecularWeight: 1230.32652

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)N

Isomeric SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N

InChI

InChI=1S/C54H83N15O18/c1-26(2)16-36(67-47(79)33(55)24-70)48(80)59-21-41(73)62-29(7)46(78)58-22-42(74)63-37(17-27(3)4)52(84)69-45(28(5)6)53(85)60-23-43(75)64-38(19-31-20-57-25-61-31)51(83)66-35(13-15-44(76)77)49(81)65-34(12-14-40(56)72)50(82)68-39(54(86)87)18-30-8-10-32(71)11-9-30/h8-11,20,25-29,33-39,45,70-71H,12-19,21-24,55H2,1-7H3,(H2,56,72)(H,57,61)(H,58,78)(H,59,80)(H,60,85)(H,62,73)(H,63,74)(H,64,75)(H,65,81)(H,66,83)(H,67,79)(H,68,82)(H,69,84)(H,76,77)(H,86,87)/t29-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1