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

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]glutaric acid Formula: C47H72N14O20 MolecularWeight: 1153.15638

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C47H72N14O20/c1-21(2)15-28(42(76)57-26(10-12-32(49)64)41(75)58-27(46(80)81)11-13-35(67)68)59-43(77)31(18-37(71)72)60-45(79)38(22(3)62)61-44(78)29(16-23-6-8-24(63)9-7-23)55-34(66)20-54-40(74)30(17-36(69)70)56-33(65)19-53-39(73)25(48)5-4-14-52-47(50)51/h6-9,21-22,25-31,38,62-63H,4-5,10-20,48H2,1-3H3,(H2,49,64)(H,53,73)(H,54,74)(H,55,66)(H,56,65)(H,57,76)(H,58,75)(H,59,77)(H,60,79)(H,61,78)(H,67,68)(H,69,70)(H,71,72)(H,80,81)(H4,50,51,52)/t22-,25+,26+,27+,28+,29+,30+,31+,38+/m1/s1