(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-4-methyl-valeric acid Formula: C56H79N11O11S MolecularWeight: 1114.35856

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CS)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C56H79N11O11S/c1-32(2)24-39(58)49(70)67-48(34(5)68)55(76)64-42(26-35-16-8-6-9-17-35)50(71)60-30-47(69)61-44(28-37-29-59-40-21-13-12-20-38(37)40)53(74)66-46(31-79)54(75)63-43(27-36-18-10-7-11-19-36)52(73)62-41(22-14-15-23-57)51(72)65-45(56(77)78)25-33(3)4/h6-13,16-21,29,32-34,39,41-46,48,59,68,79H,14-15,22-28,30-31,57-58H2,1-5H3,(H,60,71)(H,61,69)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,74)(H,67,70)(H,77,78)/t34-,39+,41+,42+,43+,44+,45+,46+,48+/m1/s1