(4S)-4-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-[(2S)-2-[[(1S)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-5-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1,3-dihydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-[(2S)-2-[[(1S)-2-[[(1S,2R)-1-carboxy-2-hydroxy-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]amino]-5-keto-valeric acid Formula: C48H76N12O17 MolecularWeight: 1093.18724

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N)O

InChI

InChI=1S/C48H76N12O17/c1-23(2)37(47(75)60-21-7-9-33(60)45(73)56-32(22-26-10-12-27(63)13-11-26)44(72)59-39(25(4)62)48(76)77)57-42(70)31(16-19-36(66)67)54-41(69)29(8-5-6-20-49)55-46(74)38(24(3)61)58-43(71)30(15-18-35(52)65)53-40(68)28(50)14-17-34(51)64/h10-13,23-25,28-33,37-39,61-63H,5-9,14-22,49-50H2,1-4H3,(H2,51,64)(H2,52,65)(H,53,68)(H,54,69)(H,55,74)(H,56,73)(H,57,70)(H,58,71)(H,59,72)(H,66,67)(H,76,77)/t24-,25-,28+,29+,30+,31+,32+,33+,37+,38+,39+/m1/s1