(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid Formula: C48H70N12O14S MolecularWeight: 1071.2064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC2=CNC3=CC=CC=C32)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)O

InChI

InChI=1S/C48H70N12O14S/c1-25(62)39(46(71)53-23-38(65)54-34(19-27-11-5-4-6-12-27)44(69)60-40(26(2)63)47(72)56-33(48(73)74)15-9-10-17-49)59-45(70)36(24-61)58-43(68)35(21-37(51)64)57-42(67)32(16-18-75-3)55-41(66)30(50)20-28-22-52-31-14-8-7-13-29(28)31/h4-8,11-14,22,25-26,30,32-36,39-40,52,61-63H,9-10,15-21,23-24,49-50H2,1-3H3,(H2,51,64)(H,53,71)(H,54,65)(H,55,66)(H,56,72)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,73,74)/t25-,26-,30+,32+,33+,34+,35+,36+,39+,40+/m1/s1