(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C55H85N17O17S3 MolecularWeight: 1352.5621

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC2=CN=CN2)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=CN2)N

InChI

InChI=1S/C55H85N17O17S3/c1-25(2)15-34(50(83)71-39(23-91)53(86)66-33(13-14-92-6)48(81)65-32(11-12-40(57)74)47(80)70-37(55(88)89)16-28-7-9-30(73)10-8-28)67-45(78)27(5)63-49(82)35(18-41(58)75)68-51(84)36(19-42(59)76)69-52(85)38(22-90)64-43(77)21-61-54(87)44(26(3)4)72-46(79)31(56)17-29-20-60-24-62-29/h7-10,20,24-27,31-39,44,73,90-91H,11-19,21-23,56H2,1-6H3,(H2,57,74)(H2,58,75)(H2,59,76)(H,60,62)(H,61,87)(H,63,82)(H,64,77)(H,65,81)(H,66,86)(H,67,78)(H,68,84)(H,69,85)(H,70,80)(H,71,83)(H,72,79)(H,88,89)/t27-,31-,32-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1