(3S)-3-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]hexan-2-yl]amino]-4-oxidanylidene-butanoic

Systemtic Name: (3S)-3-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-6-azanyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]hexan-2-yl]amino]-4-oxidanylidene-butanoic Openeye Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-5-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]pentyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]amino]-4-[[(1S)-5-amino-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]pentyl]amino]-4-keto-butyric acid Formula: C70H98N20O19 MolecularWeight: 1523.64972

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)N4CCCC4C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=CC=C5)C(=O)O)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC3=CN=CN3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)N

InChI

InChI=1S/C70H98N20O19/c1-38(2)23-48(84-67(105)54(35-91)89-60(98)44(73)26-41-31-74-36-79-41)61(99)77-33-56(92)81-46(17-8-10-20-71)63(101)85-49(25-40-30-76-45-16-7-6-15-43(40)45)65(103)86-50(28-58(94)95)62(100)78-34-57(93)82-52(27-42-32-75-37-80-42)69(107)90-22-12-19-55(90)68(106)87-51(29-59(96)97)66(104)83-47(18-9-11-21-72)64(102)88-53(70(108)109)24-39-13-4-3-5-14-39/h3-7,13-16,30-32,36-38,44,46-55,76,91H,8-12,17-29,33-35,71-73H2,1-2H3,(H,74,79)(H,75,80)(H,77,99)(H,78,100)(H,81,92)(H,82,93)(H,83,104)(H,84,105)(H,85,101)(H,86,103)(H,87,106)(H,88,102)(H,89,98)(H,94,95)(H,96,97)(H,108,109)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1