4-[[(3R)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentyl)carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentyl]carbonylamino]methyl]-4-methyl-pentanoyl]amino]pyrrolidin-3-yl]carbonylamino]pyrrolidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentyl]carbonylamino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]pyrrolidin-3-yl]carbonylamino]pyrrolidin-3-yl]carbonylamino]-4-methyl-pentanoyl]amino]pyrrolidine-3-carboxamide

Systemtic Name: 4-[[(3R)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentyl)carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentyl]carbonylamino]methyl]-4-methyl-pentanoyl]amino]pyrrolidin-3-yl]carbonylamino]pyrrolidin-3-yl]carbonylamino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentyl]carbonylamino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]pyrrolidin-3-yl]carbonylamino]pyrrolidin-3-yl]carbonylamino]-4-methyl-pentanoyl]amino]pyrrolidine-3-carboxamide Openeye Name: 4-[[(3R)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methyl-pentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methyl-pentanoyl]amino]pyrrolidine-3-carboxamide CAS Name: 4-[[(3R)-3-[[[4-[[[4-[[(2S)-2-[[[[2-[[(3S)-3-[[[4-[[[4-[[(2S)-2-[[[[2-[[(3S)-3-[[(2-acetamidocyclopentyl)-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]cyclopentyl]-oxomethyl]amino]methyl]-4-methyl-1-oxopentyl]amino]-3-pyrrolidinyl]-oxomethyl]amino]-3-pyrrolidinyl]-oxomethyl]amino]-4-(1H-indol-3-yl)-1-oxobutyl]amino]cyclopentyl]-oxomethyl]amino]methyl]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-pyrrolidinyl]-oxomethyl]amino]-3-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-pyrrolidinecarbo IUPAC Name: 4-[[(3R)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methylpentanoyl]amino]pyrrolidine-3-carboxamide Traditional Name: 4-[[(3R)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methyl-pentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]cyclopentanecarbonyl]amino]methyl]-3-(4-hydroxyphenyl)propanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-methyl-pentanoyl]amino]pyrrolidine-3-carboxamide Formula: C92H131N21O15 MolecularWeight: 1771.15624

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CNC(=O)C1CCCC1NC(=O)CC(CC2=CNC3=CC=CC=C32)NC(=O)C4CCCC4NC(=O)C)C(=O)NC5CNCC5C(=O)NC6CNCC6C(=O)NC(CC7=CNC8=CC=CC=C87)CC(=O)NC9CCCC9C(=O)NCC(CC1=CC=C(C=C1)O)C(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)NC(CC(=O)NC1CNCC1C(=O)N)C(C)C

Isomeric SMILES

CC(C)C[C@@H](CNC(=O)C1CCCC1NC(=O)C[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C4CCCC4NC(=O)C)C(=O)NC5CNCC5C(=O)NC6CNCC6C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)CC(=O)NC9CCCC9C(=O)NC[C@H](CC1=CC=C(C=C1)O)C(=O)NC1CNCC1C(=O)NC1CNCC1C(=O)N[C@H](CC(=O)NC1CNCC1C(=O)N)C(C)C

InChI

InChI=1S/C92H131N21O15/c1-48(2)27-54(36-101-86(122)61-15-10-21-72(61)106-80(116)31-56(29-52-34-99-69-18-8-6-13-59(52)69)104-88(124)63-17-12-20-71(63)103-50(5)114)84(120)110-76-44-96-40-66(76)91(127)112-78-46-95-39-65(78)89(125)105-57(30-53-35-100-70-19-9-7-14-60(53)70)32-81(117)107-73-22-11-16-62(73)87(123)102-37-55(28-51-23-25-58(115)26-24-51)85(121)111-77-45-97-41-67(77)92(128)113-79-47-98-42-68(79)90(126)109-74(49(3)4)33-82(118)108-75-43-94-38-64(75)83(93)119/h6-9,13-14,18-19,23-26,34-35,48-49,54-57,61-68,71-79,94-100,115H,10-12,15-17,20-22,27-33,36-47H2,1-5H3,(H2,93,119)(H,101,122)(H,102,123)(H,103,114)(H,104,124)(H,105,125)(H,106,116)(H,107,117)(H,108,118)(H,109,126)(H,110,120)(H,111,121)(H,112,127)(H,113,128)/t54-,55-,56-,57-,61?,62?,63?,64?,65?,66?,67?,68?,71?,72?,73?,74+,75?,76?,77?,78?,79?/m0/s1