(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(3S,4R)-5-methyl-4-[[(2S,3R)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-1-[(2S)-2-oxidanylpropanoyl]pyrrolidin-2-yl]carbonyl-amino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-hexanoyl]oxy-butanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonyl-amino]propanoic acid

Systemtic Name: (2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(3S,4R)-5-methyl-4-[[(2S,3R)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-1-[(2S)-2-oxidanylpropanoyl]pyrrolidin-2-yl]carbonyl-amino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-hexanoyl]oxy-butanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonyl-amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methyl-amino]-4-methyl-pentanoyl]amino]butanoyl]amino]-5-methyl-hexanoyl]oxy-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]-methyl-amino]-3-(4-methoxyphenyl)propanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[[(2S)-1-[(2S)-2-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-methylamino]-4-methyl-1-oxopentyl]amino]-1-oxobutyl]amino]-5-methyl-1-oxohexoxy]-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]prolyl]-methyl-amino]-4-methyl-pentanoyl]amino]butanoyl]amino]-5-methyl-hexanoyl]oxy-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]prolyl]-methyl-amino]-3-(4-methoxyphenyl)propionic acid Formula: C53H85N7O15 MolecularWeight: 1060.2799

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)O)NC(=O)C(C(C)C)OC(=O)CC(C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@H](CC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)O)C(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)O

InChI

InChI=1S/C53H85N7O15/c1-28(2)24-36(50(69)60-23-15-17-38(60)52(71)58(12)40(53(72)73)26-34-18-20-35(74-13)21-19-34)54-48(67)45(31(7)8)75-42(64)27-41(63)43(30(5)6)55-47(66)44(32(9)61)56-46(65)39(25-29(3)4)57(11)51(70)37-16-14-22-59(37)49(68)33(10)62/h18-21,28-33,36-41,43-45,61-63H,14-17,22-27H2,1-13H3,(H,54,67)(H,55,66)(H,56,65)(H,72,73)/t32-,33+,36+,37+,38+,39-,40+,41+,43-,44+,45+/m1/s1