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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C59H83N11O12S2 MolecularWeight: 1202.48682

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CC3=CNC4=CC=CC=C43)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N

InChI

InChI=1S/C59H83N11O12S2/c1-10-33(6)49(70-52(74)41(60)28-38-29-61-42-19-15-14-18-40(38)42)58(80)67-46(30-83)55(77)65-44(26-36-16-12-11-13-17-36)54(76)68-48(32(4)5)57(79)69-47(31(2)3)56(78)63-35(8)50(72)64-43(24-25-84-9)53(75)62-34(7)51(73)66-45(59(81)82)27-37-20-22-39(71)23-21-37/h11-23,29,31-35,41,43-49,61,71,83H,10,24-28,30,60H2,1-9H3,(H,62,75)(H,63,78)(H,64,72)(H,65,77)(H,66,73)(H,67,80)(H,68,76)(H,69,79)(H,70,74)(H,81,82)/t33-,34-,35-,41-,43-,44-,45-,46-,47-,48-,49-/m0/s1