(3S)-3-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-

Systemtic Name: (3S)-3-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene- Openeye Name: (3S)-3-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxob IUPAC Name: (3S)-3-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(glycylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]prolyl]amino]-4-[[(1S)-2-amino-2-keto-1-methyl-ethyl]amino]-4-keto-butyric acid Formula: C70H104N18O21 MolecularWeight: 1533.68276

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CNC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)CN

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN)O

InChI

InChI=1S/C70H104N18O21/c1-33(2)21-44(61(100)76-31-56(95)88-20-12-15-52(88)69(108)84-50(27-57(96)97)62(101)77-36(7)59(73)98)81-63(102)45(22-34(3)4)82-65(104)47(24-39-16-18-41(91)19-17-39)80-55(94)30-75-60(99)37(8)78-68(107)51(32-89)86-66(105)49(26-53(72)92)83-64(103)46(23-35(5)6)85-70(109)58(38(9)90)87-67(106)48(79-54(93)28-71)25-40-29-74-43-14-11-10-13-42(40)43/h10-11,13-14,16-19,29,33-38,44-52,58,74,89-91H,12,15,20-28,30-32,71H2,1-9H3,(H2,72,92)(H2,73,98)(H,75,99)(H,76,100)(H,77,101)(H,78,107)(H,79,93)(H,80,94)(H,81,102)(H,82,104)(H,83,103)(H,84,108)(H,85,109)(H,86,105)(H,87,106)(H,96,97)/t36-,37-,38+,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-/m0/s1