General Information of the Compound
| Compound ID |
CP0408899
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[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]-2-methylpropanoyl]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 |
C79H136N28O19
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| Molecular Weight |
1782.134
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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(C)(C)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/C79H136N28O19/c1-41(2)33-52(68(120)105-79(7,8)74(126)104-60(42(3)109)71(123)98-49(25-17-31-92-77(87)88)62(114)96-50(27-28-58(80)111)65(117)95-47(23-15-29-90-75(83)84)63(115)99-51(61(82)113)34-44-19-11-9-12-20-44)100-67(119)55(37-59(81)112)102-66(118)53(35-45-21-13-10-14-22-45)103-73(125)78(5,6)106-69(121)54(36-46-38-89-40-93-46)101-64(116)48(24-16-30-91-76(85)86)97-70(122)57-26-18-32-107(57)72(124)56(39-108)94-43(4)110/h38,40-42,44-45,47-57,60,108-109H,9-37,39H2,1-8H3,(H2,80,111)(H2,81,112)(H2,82,113)(H,89,93)(H,94,110)(H,95,117)(H,96,114)(H,97,122)(H,98,123)(H,99,115)(H,100,119)(H,101,116)(H,102,118)(H,103,125)(H,104,126)(H,105,120)(H,106,121)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t42-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57-,60+/m1/s1
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| InChIKey |
YWASUMWEPOIGBZ-VYEDCTOBSA-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