General Information of the Compound
| Compound ID |
CP0573670
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| Compound Name |
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C107H163N31O29
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| Molecular Weight |
2347.669
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O
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| InChI |
InChI=1S/C107H163N31O29/c1-53(2)35-72(88(110)149)126-84(146)46-118-94(155)78(48-139)133-97(158)74(37-55(5)6)131-96(157)73(36-54(3)4)127-85(147)44-116-89(150)57(9)121-91(152)59(11)123-95(156)70(22-17-33-114-107(111)112)125-83(145)47-119-105(166)87(56(7)8)137-103(164)81(51-142)135-99(160)76(39-62-26-30-66(144)31-27-62)132-101(162)79(49-140)136-102(163)80(50-141)134-100(161)77(41-64-43-113-52-120-64)128-86(148)45-117-90(151)58(10)122-92(153)60(12)124-104(165)82-23-18-34-138(82)106(167)71(21-15-16-32-108)129-98(159)75(38-61-24-28-65(143)29-25-61)130-93(154)68(109)40-63-42-115-69-20-14-13-19-67(63)69/h13-14,19-20,24-31,42-43,52-60,68,70-82,87,115,139-144H,15-18,21-23,32-41,44-51,108-109H2,1-12H3,(H2,110,149)(H,113,120)(H,116,150)(H,117,151)(H,118,155)(H,119,166)(H,121,152)(H,122,153)(H,123,156)(H,124,165)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,159)(H,130,154)(H,131,157)(H,132,162)(H,133,158)(H,134,161)(H,135,160)(H,136,163)(H,137,164)(H4,111,112,114)/t57-,58-,59-,60-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,87-/m0/s1
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| InChIKey |
HPQZVBPBSXLQJU-MFCZVQBRSA-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