(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-[2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]prolyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]proline Formula: C54H89N13O18 MolecularWeight: 1208.36076

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N3CCCC3C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C54H89N13O18/c1-26(2)20-31(55)45(75)57-24-41(71)59-33(21-27(3)4)46(76)60-32(15-16-40(56)70)51(81)66-18-10-13-38(66)53(83)65-17-9-12-37(65)49(79)64-43(30(8)69)50(80)63-36(25-68)48(78)58-29(7)44(74)61-34(22-28(5)6)47(77)62-35(23-42(72)73)52(82)67-19-11-14-39(67)54(84)85/h26-39,43,68-69H,9-25,55H2,1-8H3,(H2,56,70)(H,57,75)(H,58,78)(H,59,71)(H,60,76)(H,61,74)(H,62,77)(H,63,80)(H,64,79)(H,72,73)(H,84,85)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1