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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]glutaric acid Formula: C50H82N18O19 MolecularWeight: 1239.29528

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H82N18O19/c1-22(2)13-30(44(81)66-32(15-25-18-56-21-59-25)46(83)64-29(49(86)87)9-11-39(75)76)61-37(72)19-58-40(77)24(5)60-48(85)34(20-69)68-42(79)27(7-6-12-57-50(54)55)63-45(82)31(14-23(3)4)65-47(84)33(17-36(53)71)67-43(80)28(8-10-38(73)74)62-41(78)26(51)16-35(52)70/h18,21-24,26-34,69H,6-17,19-20,51H2,1-5H3,(H2,52,70)(H2,53,71)(H,56,59)(H,58,77)(H,60,85)(H,61,72)(H,62,78)(H,63,82)(H,64,83)(H,65,84)(H,66,81)(H,67,80)(H,68,79)(H,73,74)(H,75,76)(H,86,87)(H4,54,55,57)/t24-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1