General Information of the Compound
| Compound ID |
CP0510364
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-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-[(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 |
C86H153N27O20
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| Molecular Weight |
1885.339
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| Canonical SMILES |
CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C86H153N27O20/c1-11-53(100-71(122)54(30-21-35-96-83(90)91)102-75(126)59(38-45(2)3)106-79(130)64(44-114)111-69(120)47(6)99-49(8)116)70(121)108-61(41-51-26-17-13-18-27-51)76(127)109-62(42-52-28-19-14-20-29-52)77(128)110-63(43-66(88)118)78(129)107-60(39-46(4)5)80(131)113-86(9,10)82(133)112-67(48(7)115)81(132)104-56(32-23-37-98-85(94)95)72(123)103-57(33-34-65(87)117)74(125)101-55(31-22-36-97-84(92)93)73(124)105-58(68(89)119)40-50-24-15-12-16-25-50/h45-48,50-64,67,114-115H,11-44H2,1-10H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,99,116)(H,100,122)(H,101,125)(H,102,126)(H,103,123)(H,104,132)(H,105,124)(H,106,130)(H,107,129)(H,108,121)(H,109,127)(H,110,128)(H,111,120)(H,112,133)(H,113,131)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98)/t47-,48+,53?,54-,55-,56-,57-,58?,59-,60-,61?,62?,63-,64-,67-/m0/s1
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| InChIKey |
CURRZLCYQYUXNF-BIVBMVOGSA-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