General Information of the Compound
| Compound ID |
CP0578919
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C104H157N35O26
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| Molecular Weight |
2313.619
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C
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| InChI |
InChI=1S/C104H157N35O26/c1-53(2)35-63(107)87(150)119-47-81(142)123-55(5)85(148)135-77(49-140)97(160)129-71(37-57-43-117-65-21-9-7-19-61(57)65)91(154)131-73(39-59-45-113-51-121-59)93(156)127-69(25-15-31-115-103(109)110)101(164)138-33-17-27-79(138)99(162)133-75(41-83(144)145)95(158)125-67(23-11-13-29-105)89(152)137-90(153)68(24-12-14-30-106)126-96(159)76(42-84(146)147)134-100(163)80-28-18-34-139(80)102(165)70(26-16-32-116-104(111)112)128-94(157)74(40-60-46-114-52-122-60)132-92(155)72(38-58-44-118-66-22-10-8-20-62(58)66)130-98(161)78(50-141)136-86(149)56(6)124-82(143)48-120-88(151)64(108)36-54(3)4/h7-10,19-22,43-46,51-56,63-64,67-80,117-118,140-141H,11-18,23-42,47-50,105-108H2,1-6H3,(H,113,121)(H,114,122)(H,119,150)(H,120,151)(H,123,142)(H,124,143)(H,125,158)(H,126,159)(H,127,156)(H,128,157)(H,129,160)(H,130,161)(H,131,154)(H,132,155)(H,133,162)(H,134,163)(H,135,148)(H,136,149)(H,144,145)(H,146,147)(H4,109,110,115)(H4,111,112,116)(H,137,152,153)/t55-,56-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1
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| InChIKey |
YKOIOKNRHWOHFY-PWWIMVBGSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound