General Information of the Compound
| Compound ID |
CP0397750
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| Compound Name |
dimethyl (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 |
C91H137N21O19S
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| Molecular Weight |
1861.292
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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(=O)OC)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/C91H137N21O19S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-29-44-98-75(118)56-111(55-72(92)115)77(120)43-28-21-30-45-99-82(122)68(49-61-34-22-18-23-35-61)106-84(124)67(42-32-47-101-91(95)96)105-86(126)70(58-132-71(89(129)131-4)52-78(121)130-3)108-83(123)66(41-31-46-100-90(93)94)104-73(116)51-65-40-33-48-112(65)88(128)81(79(62-36-24-19-25-37-62)63-38-26-20-27-39-63)110-85(125)69(50-64-53-97-59-103-64)107-87(127)80(60(2)114)109-74(117)54-102-76(119)57-113/h18-20,22-27,34-39,52-53,59-60,65-70,79-81,113-114H,5-17,21,28-33,40-51,54-58H2,1-4H3,(H2,92,115)(H,97,103)(H,98,118)(H,99,122)(H,102,119)(H,104,116)(H,105,126)(H,106,124)(H,107,127)(H,108,123)(H,109,117)(H,110,125)(H4,93,94,100)(H4,95,96,101)/b71-52-/t60-,65+,66+,67+,68+,69+,70+,80+,81+/m1/s1
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| InChIKey |
ZPTFEUQARRJYRZ-NDMKSFIXSA-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