(2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-keto-pentanoyl]amino]acetyl]amino]-4-methyl-valeric acid Formula: C64H103N17O21 MolecularWeight: 1446.60392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CN=CN2)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)N)O

InChI

InChI=1S/C64H103N17O21/c1-30(2)22-42(76-53(90)33(7)71-61(98)50(67)34(8)83)58(95)81-52(35(9)84)63(100)75-41(18-20-49(88)89)56(93)79-46(28-82)60(97)77-43(24-36-13-15-38(85)16-14-36)59(96)80-51(32(5)6)62(99)74-39(12-10-11-21-65)55(92)78-44(25-37-26-68-29-70-37)57(94)73-40(17-19-47(66)86)54(91)69-27-48(87)72-45(64(101)102)23-31(3)4/h13-16,26,29-35,39-46,50-52,82-85H,10-12,17-25,27-28,65,67H2,1-9H3,(H2,66,86)(H,68,70)(H,69,91)(H,71,98)(H,72,87)(H,73,94)(H,74,99)(H,75,100)(H,76,90)(H,77,97)(H,78,92)(H,79,93)(H,80,96)(H,81,95)(H,88,89)(H,101,102)/t33-,34+,35+,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-/m0/s1