General Information of the Compound
| Compound ID |
CP0562552
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[(2R)-2-[[(2R)-1-[(2R)-2-[[6-[[(2S)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]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 |
C168H265N49O38S2
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| Molecular Weight |
3643.407
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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)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(O)=O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C168H265N49O38S2/c1-92(2)71-105(173)141(231)188-85-134(222)192-97(11)140(230)212-126(88-218)157(247)207-121(79-101-83-187-106-42-21-20-41-104(101)106)154(244)208-122(80-102-84-182-91-191-102)155(245)202-114(49-33-67-186-168(180)181)164(254)216-69-35-51-130(216)161(251)210-124(82-138(227)228)156(246)199-110(46-25-29-63-172)148(238)213-128(90-257)159(249)214-127(89-256)158(248)204-116(73-94(5)6)142(232)189-87-136(224)195-118(78-100-54-56-103(219)57-55-100)151(241)200-112(58-59-132(174)220)149(239)197-109(45-24-28-62-171)146(236)201-113(48-32-66-185-167(178)179)163(253)217-70-36-52-131(217)162(252)211-125(75-96(9)10)165(255)215-68-34-50-129(215)160(250)183-64-30-14-19-53-133(221)193-107(43-22-26-60-169)144(234)196-108(44-23-27-61-170)145(235)198-111(47-31-65-184-166(176)177)147(237)205-119(76-98-37-15-12-16-38-98)152(242)206-120(77-99-39-17-13-18-40-99)153(243)209-123(81-137(225)226)143(233)190-86-135(223)194-117(74-95(7)8)150(240)203-115(139(175)229)72-93(3)4/h12-13,15-18,20-21,37-42,54-57,83-84,91-97,105,107-131,187,218-219,256-257H,14,19,22-36,43-53,58-82,85-90,169-173H2,1-11H3,(H2,174,220)(H2,175,229)(H,182,191)(H,183,250)(H,188,231)(H,189,232)(H,190,233)(H,192,222)(H,193,221)(H,194,223)(H,195,224)(H,196,234)(H,197,239)(H,198,235)(H,199,246)(H,200,241)(H,201,236)(H,202,245)(H,203,240)(H,204,248)(H,205,237)(H,206,242)(H,207,247)(H,208,244)(H,209,243)(H,210,251)(H,211,252)(H,212,230)(H,213,238)(H,214,249)(H,225,226)(H,227,228)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t97-,105-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1
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| InChIKey |
YLMSYILFMFSACR-YVZIWFGQSA-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