(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]butyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-guanidino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-prolyl]amino]butanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]succinic acid Formula: C54H80N14O23 MolecularWeight: 1293.293

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2

InChI

InChI=1S/C54H80N14O23/c1-4-25(2)42(67-50(87)32(20-27-10-6-5-7-11-27)64-47(84)31(15-17-38(73)74)63-52(89)43(26(3)69)68-45(82)28-12-8-18-57-28)51(88)62-29(13-9-19-58-54(55)56)46(83)61-30(14-16-37(71)72)44(81)59-24-36(70)60-33(21-39(75)76)48(85)65-34(22-40(77)78)49(86)66-35(53(90)91)23-41(79)80/h5-7,10-11,25-26,28-35,42-43,57,69H,4,8-9,12-24H2,1-3H3,(H,59,81)(H,60,70)(H,61,83)(H,62,88)(H,63,89)(H,64,84)(H,65,85)(H,66,86)(H,67,87)(H,68,82)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,90,91)(H4,55,56,58)/t25-,26+,28-,29-,30-,31-,32-,33-,34-,35-,42-,43-/m0/s1