(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1,5-dioxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-5-keto-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-mercapto-propionic acid Formula: C55H73N11O13S2 MolecularWeight: 1160.36402

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CS)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C55H73N11O13S2/c1-29(2)22-39(62-53(76)46(30(3)67)65-47(70)36(56)27-80)49(72)63-42(24-32-15-17-34(68)18-16-32)54(77)66-21-9-14-44(66)52(75)59-38(19-20-45(57)69)48(71)60-40(23-31-10-5-4-6-11-31)50(73)61-41(51(74)64-43(28-81)55(78)79)25-33-26-58-37-13-8-7-12-35(33)37/h4-8,10-13,15-18,26,29-30,36,38-44,46,58,67-68,80-81H,9,14,19-25,27-28,56H2,1-3H3,(H2,57,69)(H,59,75)(H,60,71)(H,61,73)(H,62,76)(H,63,72)(H,64,74)(H,65,70)(H,78,79)/t30-,36+,38+,39+,40+,41+,42+,43+,44+,46+/m1/s1