(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]prolyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]prolyl]prolyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-valeric acid Formula: C63H96N14O14 MolecularWeight: 1273.52174

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CC4=CN=CN4)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CO)NC(=O)C6CCCN6C(=O)C(C(C)C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)N

InChI

InChI=1S/C63H96N14O14/c1-10-37(8)51(63(90)91)73-54(81)41(28-34(2)3)68-53(80)42(29-39-18-12-11-13-19-39)69-55(82)45-20-15-25-75(45)61(88)48-23-17-27-77(48)59(86)43(30-40-31-65-33-66-40)70-52(79)38(9)67-58(85)50(36(6)7)72-57(84)47-22-14-24-74(47)60(87)44(32-78)71-56(83)46-21-16-26-76(46)62(89)49(64)35(4)5/h11-13,18-19,31,33-38,41-51,78H,10,14-17,20-30,32,64H2,1-9H3,(H,65,66)(H,67,85)(H,68,80)(H,69,82)(H,70,79)(H,71,83)(H,72,84)(H,73,81)(H,90,91)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1