General Information of the Compound
| Compound ID |
CP0471158
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]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 |
C92H143N29O21
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| Molecular Weight |
1991.338
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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/C92H143N29O21/c1-47(2)36-63(115-87(140)70(45-122)119-82(135)66(107-52(10)124)40-53-20-13-11-14-21-53)80(133)109-59(25-18-34-104-91(98)99)78(131)117-68(42-56-44-102-46-106-56)84(137)116-67(41-54-22-15-12-16-23-54)83(136)113-64(37-48(3)4)81(134)118-69(43-72(94)127)85(138)114-65(38-49(5)6)86(139)120-73(50(7)8)88(141)121-74(51(9)123)89(142)111-60(26-19-35-105-92(100)101)76(129)110-61(31-32-71(93)126)79(132)108-58(24-17-33-103-90(96)97)77(130)112-62(75(95)128)39-55-27-29-57(125)30-28-55/h11-16,20-23,27-30,44,46-51,58-70,73-74,122-123,125H,17-19,24-26,31-43,45H2,1-10H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,132)(H,109,133)(H,110,129)(H,111,142)(H,112,130)(H,113,136)(H,114,138)(H,115,140)(H,116,137)(H,117,131)(H,118,134)(H,119,135)(H,120,139)(H,121,141)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t51-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+/m1/s1
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| InChIKey |
WAMRSHIYRYUHPH-ONAMLAFQSA-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