(3S)-2-[(2S)-1-[(2S)-2-[[(2S,4S)-2,5-dimethyl-4-[(2R,3S)-4-methyl-3-[[(2S,3R)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-2-oxidanyl-hexanoyl]oxy-3-oxidanylidene-hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[(2S)-1-[(2S)-2-[[(2S,4S)-2,5-dimethyl-4-[(2R,3S)-4-methyl-3-[[(2S,3R)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-2-oxidanyl-hexanoyl]oxy-3-oxidanylidene-hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[(2S)-1-[(2S)-2-[[(2S,4S)-4-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]-4-methyl-hexanoyl]oxy-2,5-dimethyl-3-oxo-hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[[(2S)-1-[(2S)-2-[[(2S,4S)-4-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1-oxobutyl]amino]-4-methyl-1-oxohexoxy]-2,5-dimethyl-1,3-dioxohexyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[(2S)-1-[(2S)-2-[[(2S,4S)-4-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]-4-methylhexanoyl]oxy-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[(2S)-1-[(2S)-2-[[(2S,4S)-4-[(2R,3S)-2-hydroxy-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-prolyl]amino]pentanoyl]amino]butanoyl]amino]-4-methyl-hexanoyl]oxy-3-keto-2,5-dimethyl-hexanoyl]amino]-4-methyl-pentanoyl]prolyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C51H79N7O13 MolecularWeight: 998.21206

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(C(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N2CC3=CC=CC=C3CC2C(=O)O)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C4CCCN4

Isomeric SMILES

CCC(C)[C@@H]([C@H](C(=O)O[C@@H](C(C)C)C(=O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4

InChI

InChI=1S/C51H79N7O13/c1-11-29(8)39(55-47(65)40(31(10)59)56-46(64)35(22-26(2)3)53-45(63)34-18-14-20-52-34)42(61)51(70)71-43(28(6)7)41(60)30(9)44(62)54-36(23-27(4)5)48(66)57-21-15-19-37(57)49(67)58-25-33-17-13-12-16-32(33)24-38(58)50(68)69/h12-13,16-17,26-31,34-40,42-43,52,59,61H,11,14-15,18-25H2,1-10H3,(H,53,63)(H,54,62)(H,55,65)(H,56,64)(H,68,69)/t29?,30-,31+,34-,35-,36-,37-,38-,39-,40-,42+,43-/m0/s1