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

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]succinic acid Formula: C54H88N16O20S2 MolecularWeight: 1345.50172

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C54H88N16O20S2/c1-24(2)18-33(49(84)66-35(20-40(75)76)51(86)69-42(25(3)4)52(87)64-32(15-17-92-7)46(81)62-29(9-12-38(57)73)45(80)68-36(54(89)90)21-41(77)78)65-47(82)31(14-16-91-6)63-50(85)34(19-27-22-59-23-60-27)67-53(88)43(26(5)71)70-48(83)30(10-13-39(58)74)61-44(79)28(55)8-11-37(56)72/h22-26,28-36,42-43,71H,8-21,55H2,1-7H3,(H2,56,72)(H2,57,73)(H2,58,74)(H,59,60)(H,61,79)(H,62,81)(H,63,85)(H,64,87)(H,65,82)(H,66,84)(H,67,88)(H,68,80)(H,69,86)(H,70,83)(H,75,76)(H,77,78)(H,89,90)/t26-,28+,29+,30+,31+,32+,33+,34+,35+,36+,42+,43+/m1/s1