General Information of the Compound
| Compound ID |
CP0446292
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C84H144N28O19
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| Molecular Weight |
1850.253
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)NC(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](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C84H144N28O19/c1-45(2)36-57(76(127)111-84(5,6)80(131)110-66(46(3)114)78(129)103-54(28-18-34-97-83(92)93)68(119)101-55(30-31-64(85)116)71(122)100-52(26-16-32-95-81(88)89)69(120)104-56(67(87)118)37-48-20-10-7-11-21-48)105-75(126)61(41-65(86)117)109-73(124)59(39-50-24-14-9-15-25-50)106-72(123)58(38-49-22-12-8-13-23-49)107-74(125)60(40-51-42-94-44-98-51)108-70(121)53(27-17-33-96-82(90)91)102-77(128)63-29-19-35-112(63)79(130)62(43-113)99-47(4)115/h42,44-46,48-50,52-63,66,113-114H,7-41,43H2,1-6H3,(H2,85,116)(H2,86,117)(H2,87,118)(H,94,98)(H,99,115)(H,100,122)(H,101,119)(H,102,128)(H,103,129)(H,104,120)(H,105,126)(H,106,123)(H,107,125)(H,108,121)(H,109,124)(H,110,131)(H,111,127)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t46-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,66+/m1/s1
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| InChIKey |
UOGMDHWOZFHJTL-WCSHHKJKSA-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