(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-phenyl-propionic acid Formula: C53H69N11O12 MolecularWeight: 1052.18146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)C(CC4=CN=CN4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C53H69N11O12/c1-30(2)21-41(52(74)64-20-8-11-43(64)50(72)63-42(53(75)76)24-32-9-6-5-7-10-32)62-48(70)38(22-33-12-16-36(65)17-13-33)59-45(68)28-56-44(67)27-57-47(69)40(25-35-26-55-29-58-35)60-49(71)39(61-51(73)46(54)31(3)4)23-34-14-18-37(66)19-15-34/h5-7,9-10,12-19,26,29-31,38-43,46,65-66H,8,11,20-25,27-28,54H2,1-4H3,(H,55,58)(H,56,67)(H,57,69)(H,59,68)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,75,76)/t38-,39-,40-,41-,42-,43-,46-/m0/s1