General Information of the Compound
| Compound ID |
CP0392552
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C91H138N30O22
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| Molecular Weight |
2004.293
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C91H138N30O22/c1-44(2)33-63(114-86(141)69(42-122)119-75(130)47(7)107-49(9)124)80(135)109-59(18-13-31-103-90(97)98)78(133)117-67(38-53-41-101-43-106-53)83(138)115-65(36-51-22-26-55(126)27-23-51)82(137)113-64(34-45(3)4)81(136)118-68(39-71(93)128)84(139)116-66(37-52-40-105-57-16-11-10-15-56(52)57)85(140)120-72(46(5)6)87(142)121-73(48(8)123)88(143)111-60(19-14-32-104-91(99)100)76(131)110-61(28-29-70(92)127)79(134)108-58(17-12-30-102-89(95)96)77(132)112-62(74(94)129)35-50-20-24-54(125)25-21-50/h10-11,15-16,20-27,40-41,43-48,58-69,72-73,105,122-123,125-126H,12-14,17-19,28-39,42H2,1-9H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,106)(H,107,124)(H,108,134)(H,109,135)(H,110,131)(H,111,143)(H,112,132)(H,113,137)(H,114,141)(H,115,138)(H,116,139)(H,117,133)(H,118,136)(H,119,130)(H,120,140)(H,121,142)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66+,67-,68-,69-,72-,73-/m0/s1
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| InChIKey |
KEDRBXUCOAMDMD-ZKLARUINSA-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