General Information of the Compound
| Compound ID |
CP0496392
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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-(4-hydroxyphenyl)propanoyl]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 |
C92H143N29O22
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| Molecular Weight |
2007.337
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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/C92H143N29O22/c1-46(2)35-63(115-87(141)70(44-122)119-82(136)66(107-51(10)124)40-54-24-28-57(126)29-25-54)80(134)109-59(20-15-33-104-91(98)99)78(132)117-68(41-55-43-102-45-106-55)84(138)116-67(39-52-17-12-11-13-18-52)83(137)113-64(36-47(3)4)81(135)118-69(42-72(94)128)85(139)114-65(37-48(5)6)86(140)120-73(49(7)8)88(142)121-74(50(9)123)89(143)111-60(21-16-34-105-92(100)101)76(130)110-61(30-31-71(93)127)79(133)108-58(19-14-32-103-90(96)97)77(131)112-62(75(95)129)38-53-22-26-56(125)27-23-53/h11-13,17-18,22-29,43,45-50,58-70,73-74,122-123,125-126H,14-16,19-21,30-42,44H2,1-10H3,(H2,93,127)(H2,94,128)(H2,95,129)(H,102,106)(H,107,124)(H,108,133)(H,109,134)(H,110,130)(H,111,143)(H,112,131)(H,113,137)(H,114,139)(H,115,141)(H,116,138)(H,117,132)(H,118,135)(H,119,136)(H,120,140)(H,121,142)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+/m1/s1
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| InChIKey |
UMBJTLJXSIMARG-XAIYOYNRSA-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