(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-propanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]glutaric acid Formula: C62H94N14O21S2 MolecularWeight: 1435.62096

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CS)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C62H94N14O21S2/c1-7-31(4)49(60(94)70-41(26-34-13-15-35(80)16-14-34)54(88)71-42(27-77)56(90)68-39(62(96)97)19-22-47(83)84)75-58(92)44(29-98)73-55(89)40(25-33-11-9-8-10-12-33)69-53(87)37(17-20-45(64)81)66-52(86)38(18-21-46(65)82)67-59(93)48(30(2)3)74-57(91)43(28-78)72-61(95)50(32(5)79)76-51(85)36(63)23-24-99-6/h8-16,30-32,36-44,48-50,77-80,98H,7,17-29,63H2,1-6H3,(H2,64,81)(H2,65,82)(H,66,86)(H,67,93)(H,68,90)(H,69,87)(H,70,94)(H,71,88)(H,72,95)(H,73,89)(H,74,91)(H,75,92)(H,76,85)(H,83,84)(H,96,97)/t31-,32+,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-,50-/m0/s1