General Information of the Compound
| Compound ID |
CP0491722
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| Compound Name |
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[2-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoic acid
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| Structure |
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| Formula |
C100H168N16O32S
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| Molecular Weight |
2138.591
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC
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| InChI |
InChI=1S/C100H168N16O32S/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-41-88(131)147-62-70(148-89(132)42-34-29-27-25-23-21-19-17-15-13-11-9-7-2)65-149-66-80(107-82(120)64-146-63-81(119)105-49-37-51-144-53-55-145-54-52-143-50-36-48-104-68(5)118)99(142)116-79(61-117)98(141)109-72(40-35-47-106-100(102)103)91(134)112-75(57-69-38-31-30-32-39-69)94(137)114-76(58-85(125)126)95(138)110-73(44-46-84(123)124)92(135)113-77(59-86(127)128)97(140)115-78(60-87(129)130)96(139)111-74(56-67(3)4)93(136)108-71(90(101)133)43-45-83(121)122/h30-32,38-39,67,70-80,117H,6-29,33-37,40-66H2,1-5H3,(H2,101,133)(H,104,118)(H,105,119)(H,107,120)(H,108,136)(H,109,141)(H,110,138)(H,111,139)(H,112,134)(H,113,135)(H,114,137)(H,115,140)(H,116,142)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H4,102,103,106)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+/m1/s1
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| InChIKey |
JZNFZZDIRLOPSF-QCQNKTHFSA-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