General Information of the Compound
| Compound ID |
CP0451382
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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-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]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 |
C90H141N29O21
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| Molecular Weight |
1965.3
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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](Cc1cccc2ccccc12)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/C90H141N29O21/c1-44(2)34-62(113-85(138)68(42-120)117-74(127)48(9)105-50(11)122)79(132)107-58(23-16-32-102-89(96)97)77(130)115-66(39-54-41-100-43-104-54)82(135)114-65(38-53-20-14-19-52-18-12-13-21-56(52)53)81(134)111-63(35-45(3)4)80(133)116-67(40-70(92)125)83(136)112-64(36-46(5)6)84(137)118-71(47(7)8)86(139)119-72(49(10)121)87(140)109-59(24-17-33-103-90(98)99)75(128)108-60(29-30-69(91)124)78(131)106-57(22-15-31-101-88(94)95)76(129)110-61(73(93)126)37-51-25-27-55(123)28-26-51/h12-14,18-21,25-28,41,43-49,57-68,71-72,120-121,123H,15-17,22-24,29-40,42H2,1-11H3,(H2,91,124)(H2,92,125)(H2,93,126)(H,100,104)(H,105,122)(H,106,131)(H,107,132)(H,108,128)(H,109,140)(H,110,129)(H,111,134)(H,112,136)(H,113,138)(H,114,135)(H,115,130)(H,116,133)(H,117,127)(H,118,137)(H,119,139)(H4,94,95,101)(H4,96,97,102)(H4,98,99,103)/t48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-/m0/s1
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| InChIKey |
KJDWMBHDEAHCPN-OZWQXSJXSA-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