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

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]glutaric acid Formula: C42H66N12O20 MolecularWeight: 1059.04184

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C42H66N12O20/c1-17(2)10-25(38(69)47-18(3)34(65)53-32(19(4)56)40(71)50-24(42(73)74)7-9-30(61)62)51-39(70)26(12-31(63)64)48-28(58)14-45-36(67)27(15-55)52-41(72)33(20(5)57)54-37(68)23(6-8-29(59)60)49-35(66)22(43)11-21-13-44-16-46-21/h13,16-20,22-27,32-33,55-57H,6-12,14-15,43H2,1-5H3,(H,44,46)(H,45,67)(H,47,69)(H,48,58)(H,49,66)(H,50,71)(H,51,70)(H,52,72)(H,53,65)(H,54,68)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t18-,19+,20+,22-,23-,24-,25-,26-,27-,32-,33-/m0/s1