General Information of the Compound
| Compound ID |
CP0429395
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| Compound Name |
ditert-butyl (Z)-2-[(2R)-3-[[(2S)-1-[[(2S)-1-[[6-[(2-amino-2-oxoethyl)-[2-(hexadecylamino)-2-oxoethyl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3,3-diphenylpropanoyl]pyrrolidin-2-yl]acetyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanylbut-2-enedioate
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| Structure |
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| Formula |
C97H149N21O19S
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| Molecular Weight |
1945.454
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| Canonical SMILES |
CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS\C(=C/C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)CO)[C@@H](C)O)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C97H149N21O19S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-33-48-104-79(124)60-117(59-76(98)121)81(126)47-32-25-34-49-105-86(128)72(53-65-38-26-22-27-39-65)112-88(130)71(46-36-51-107-95(101)102)111-90(132)74(62-138-75(93(135)137-97(6,7)8)56-82(127)136-96(3,4)5)114-87(129)70(45-35-50-106-94(99)100)110-77(122)55-69-44-37-52-118(69)92(134)85(83(66-40-28-23-29-41-66)67-42-30-24-31-43-67)116-89(131)73(54-68-57-103-63-109-68)113-91(133)84(64(2)120)115-78(123)58-108-80(125)61-119/h22-24,26-31,38-43,56-57,63-64,69-74,83-85,119-120H,9-21,25,32-37,44-55,58-62H2,1-8H3,(H2,98,121)(H,103,109)(H,104,124)(H,105,128)(H,108,125)(H,110,122)(H,111,132)(H,112,130)(H,113,133)(H,114,129)(H,115,123)(H,116,131)(H4,99,100,106)(H4,101,102,107)/b75-56-/t64-,69+,70+,71+,72+,73+,74+,84+,85+/m1/s1
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| InChIKey |
KVPFDSGLDCUZJJ-NDIRCUANSA-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