(4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1R)-2-[[2-[[(1S)-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1R)-2-[[2-[[(1S)-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid Formula: C56H95N13O17S MolecularWeight: 1254.4954

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=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)O)C(=O)O)N

InChI

InChI=1S/C56H95N13O17S/c1-8-31(6)45(59)54(83)67-41(27-70)53(82)69-46(32(7)71)55(84)64-36(14-10-12-22-58)49(78)65-39(24-30(4)5)52(81)62-35(13-9-11-21-57)48(77)63-37(19-20-44(74)75)50(79)68-42(28-87)47(76)60-26-43(73)61-38(23-29(2)3)51(80)66-40(56(85)86)25-33-15-17-34(72)18-16-33/h15-18,29-32,35-42,45-46,70-72,87H,8-14,19-28,57-59H2,1-7H3,(H,60,76)(H,61,73)(H,62,81)(H,63,77)(H,64,84)(H,65,78)(H,66,80)(H,67,83)(H,68,79)(H,69,82)(H,74,75)(H,85,86)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1