(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]ethanoylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-hydroxy-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]acetyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]glutaric acid Formula: C53H87N17O22 MolecularWeight: 1314.35858

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C53H87N17O22/c1-23(2)40(51(89)63-30(53(91)92)11-13-39(78)79)69-42(80)25(5)60-46(84)29(10-12-38(76)77)62-37(75)18-58-45(83)32(16-36(56)74)65-49(87)34(20-72)67-50(88)35(21-73)68-52(90)41(24(3)4)70-43(81)26(6)61-47(85)31(15-27-17-57-22-59-27)64-48(86)33(19-71)66-44(82)28(55)9-7-8-14-54/h17,22-26,28-35,40-41,71-73H,7-16,18-21,54-55H2,1-6H3,(H2,56,74)(H,57,59)(H,58,83)(H,60,84)(H,61,85)(H,62,75)(H,63,89)(H,64,86)(H,65,87)(H,66,82)(H,67,88)(H,68,90)(H,69,80)(H,70,81)(H,76,77)(H,78,79)(H,91,92)/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,40-,41-/m0/s1