General Information of the Compound
| Compound ID |
CP0445329
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
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| Structure |
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| Formula |
C92H141N31O19
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| Molecular Weight |
1985.338
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
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| InChI |
InChI=1S/C92H141N31O19/c1-47(2)37-67(77(130)109-45-73(127)113-68(38-48(3)4)82(135)111-49(5)75(128)118-66(88(141)142)31-20-36-105-92(100)101)119-80(133)62(27-15-16-32-93)116-86(139)72(46-124)122-76(129)50(6)110-78(131)63(28-17-33-102-89(94)95)115-84(137)70(40-54-43-107-60-25-13-10-22-57(54)60)120-81(134)64(29-18-34-103-90(96)97)114-79(132)65(30-19-35-104-91(98)99)117-87(140)74(51(7)125)123-85(138)71(41-55-44-108-61-26-14-11-23-58(55)61)121-83(136)69(112-52(8)126)39-53-42-106-59-24-12-9-21-56(53)59/h9-14,21-26,42-44,47-51,62-72,74,106-108,124-125H,15-20,27-41,45-46,93H2,1-8H3,(H,109,130)(H,110,131)(H,111,135)(H,112,126)(H,113,127)(H,114,132)(H,115,137)(H,116,139)(H,117,140)(H,118,128)(H,119,133)(H,120,134)(H,121,136)(H,122,129)(H,123,138)(H,141,142)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t49-,50-,51+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-/m0/s1
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| InChIKey |
UTFPQSAMSOOBEW-KZXIJLKPSA-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