2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]acetic acid Formula: C47H74N12O13S MolecularWeight: 1047.22806

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(CC2=CN=CN2)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)N)O

InChI

InChI=1S/C47H74N12O13S/c1-24(2)16-32(42(67)51-21-36(63)64)54-44(69)34(22-60)56-45(70)38(26(5)6)58-46(71)37(25(3)4)57-35(62)20-50-41(66)31(14-15-73-8)53-43(68)33(17-28-12-10-9-11-13-28)55-47(72)39(27(7)61)59-40(65)30(48)18-29-19-49-23-52-29/h9-13,19,23-27,30-34,37-39,60-61H,14-18,20-22,48H2,1-8H3,(H,49,52)(H,50,66)(H,51,67)(H,53,68)(H,54,69)(H,55,72)(H,56,70)(H,57,62)(H,58,71)(H,59,65)(H,63,64)/t27-,30+,31+,32+,33+,34+,37+,38+,39+/m1/s1