(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]hexanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-keto-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanoic acid Formula: C63H79N13O12 MolecularWeight: 1210.38126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CC6=CC=C(C=C6)O)N

Isomeric SMILES

CCCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)C[C@@H](C3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC6=CC=C(C=C6)O)N

InChI

InChI=1S/C63H79N13O12/c1-5-6-20-48(63(87)88)72-60(84)50(29-38-15-9-7-10-16-38)74-61(85)52(31-42-34-66-35-68-42)70-54(79)32-49(40-17-11-8-12-18-40)73-62(86)55(36(2)3)76-56(80)37(4)69-59(83)51(30-41-33-67-46-21-14-13-19-44(41)46)75-58(82)47(26-27-53(65)78)71-57(81)45(64)28-39-22-24-43(77)25-23-39/h7-19,21-25,33-37,45,47-52,55,67,77H,5-6,20,26-32,64H2,1-4H3,(H2,65,78)(H,66,68)(H,69,83)(H,70,79)(H,71,81)(H,72,84)(H,73,86)(H,74,85)(H,75,82)(H,76,80)(H,87,88)/t37-,45+,47-,48-,49-,50-,51-,52-,55-/m0/s1