(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S,3S)-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propionic acid Formula: C53H94N12O14S3 MolecularWeight: 1219.58046

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C53H94N12O14S3/c1-13-29(9)41(50(75)63-40(28(7)8)48(73)59-35(24-80)52(77)65-18-15-16-37(65)47(72)64-42(30(10)14-2)49(74)60-36(25-81)53(78)79)61-38(67)22-56-46(71)34(21-27(5)6)58-51(76)43(31(11)66)62-39(68)23-55-45(70)33(17-19-82-12)57-44(69)32(54)20-26(3)4/h26-37,40-43,66,80-81H,13-25,54H2,1-12H3,(H,55,70)(H,56,71)(H,57,69)(H,58,76)(H,59,73)(H,60,74)(H,61,67)(H,62,68)(H,63,75)(H,64,72)(H,78,79)/t29-,30-,31+,32-,33-,34-,35-,36-,37-,40-,41-,42-,43-/m0/s1