(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid Formula: C45H75N11O13S MolecularWeight: 1010.2079

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)N)O

InChI

InChI=1S/C45H75N11O13S/c1-22(2)34(42(65)54-35(23(3)4)43(66)56-37(25(7)57)44(67)55-36(24(5)6)45(68)69)53-41(64)29(11-9-10-17-46)50-33(60)21-49-39(62)31(19-26-12-14-27(58)15-13-26)52-40(63)30(16-18-70-8)51-38(61)28(47)20-32(48)59/h12-15,22-25,28-31,34-37,57-58H,9-11,16-21,46-47H2,1-8H3,(H2,48,59)(H,49,62)(H,50,60)(H,51,61)(H,52,63)(H,53,64)(H,54,65)(H,55,67)(H,56,66)(H,68,69)/t25-,28+,29+,30+,31+,34+,35+,36+,37+/m1/s1