General Information of the Compound
| Compound ID |
CP0453734
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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-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C93H139N29O22
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| Molecular Weight |
2015.316
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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](Cc1cccc2ccccc12)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/C93H139N29O22/c1-46(2)36-65(115-88(142)71(44-123)120-77(131)49(7)108-51(9)125)82(136)110-61(21-14-34-105-92(99)100)80(134)118-69(41-56-43-103-45-107-56)85(139)116-67(39-53-25-29-58(127)30-26-53)84(138)114-66(37-47(3)4)83(137)119-70(42-73(95)129)86(140)117-68(40-55-18-12-17-54-16-10-11-19-59(54)55)87(141)121-74(48(5)6)89(143)122-75(50(8)124)90(144)112-62(22-15-35-106-93(101)102)78(132)111-63(31-32-72(94)128)81(135)109-60(20-13-33-104-91(97)98)79(133)113-64(76(96)130)38-52-23-27-57(126)28-24-52/h10-12,16-19,23-30,43,45-50,60-71,74-75,123-124,126-127H,13-15,20-22,31-42,44H2,1-9H3,(H2,94,128)(H2,95,129)(H2,96,130)(H,103,107)(H,108,125)(H,109,135)(H,110,136)(H,111,132)(H,112,144)(H,113,133)(H,114,138)(H,115,142)(H,116,139)(H,117,140)(H,118,134)(H,119,137)(H,120,131)(H,121,141)(H,122,143)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-/m0/s1
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| InChIKey |
PUORWBBQUJEOTQ-OZJXVDPHSA-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