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

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-mercapto-propionic acid Formula: C63H84N14O14S2 MolecularWeight: 1325.55646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)NC(=O)C3CCCN3C(=O)CNC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CN=CN5)NC(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CC=C(C=C6)O)N)O

InChI

InChI=1S/C63H84N14O14S2/c1-33(2)22-44(57(84)76-53(35(5)78)62(89)72-46(25-38-27-66-43-15-10-9-14-41(38)43)58(85)75-52(34(3)4)61(88)74-49(31-93)63(90)91)71-60(87)50-16-11-21-77(50)51(80)29-67-55(82)45(24-36-12-7-6-8-13-36)69-56(83)47(26-39-28-65-32-68-39)70-59(86)48(30-92)73-54(81)42(64)23-37-17-19-40(79)20-18-37/h6-10,12-15,17-20,27-28,32-35,42,44-50,52-53,66,78-79,92-93H,11,16,21-26,29-31,64H2,1-5H3,(H,65,68)(H,67,82)(H,69,83)(H,70,86)(H,71,87)(H,72,89)(H,73,81)(H,74,88)(H,75,85)(H,76,84)(H,90,91)/t35-,42+,44+,45+,46+,47+,48+,49+,50+,52+,53+/m1/s1