(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-mercapto-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]propyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-3-mercapto-2-[[(2S)-prolyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-methyl-valeric acid Formula: C55H84N14O13S MolecularWeight: 1181.40646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CS)NC(=O)C5CCCN5

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CS)NC(=O)[C@@H]5CCCN5)O

InChI

InChI=1S/C55H84N14O13S/c1-29(2)20-38(62-47(73)37(14-8-9-17-56)61-49(75)39(22-32-24-59-35-13-7-6-12-34(32)35)63-51(77)43(27-83)67-46(72)36-15-10-18-58-36)48(74)64-40(23-33-25-57-28-60-33)50(76)68-45(31(5)71)53(79)66-42(26-70)54(80)69-19-11-16-44(69)52(78)65-41(55(81)82)21-30(3)4/h6-7,12-13,24-25,28-31,36-45,58-59,70-71,83H,8-11,14-23,26-27,56H2,1-5H3,(H,57,60)(H,61,75)(H,62,73)(H,63,77)(H,64,74)(H,65,78)(H,66,79)(H,67,72)(H,68,76)(H,81,82)/t31-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1