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

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-valeric acid Formula: C55H94N16O20 MolecularWeight: 1299.43006

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CO)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C55H94N16O20/c1-25(2)17-34(63-44(79)31(57)21-72)46(81)61-32(11-8-9-15-56)45(80)70-43(29(7)77)54(89)71-16-10-12-39(71)51(86)68-42(28(6)76)53(88)69-41(27(5)75)52(87)67-38(23-74)50(85)65-36(19-30-20-59-24-60-30)48(83)64-35(18-26(3)4)47(82)66-37(22-73)49(84)62-33(55(90)91)13-14-40(58)78/h20,24-29,31-39,41-43,72-77H,8-19,21-23,56-57H2,1-7H3,(H2,58,78)(H,59,60)(H,61,81)(H,62,84)(H,63,79)(H,64,83)(H,65,85)(H,66,82)(H,67,87)(H,68,86)(H,69,88)(H,70,80)(H,90,91)/t27-,28-,29-,31+,32+,33+,34+,35+,36+,37+,38+,39+,41+,42+,43+/m1/s1