General Information of the Compound
| Compound ID |
CP0480666
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| Compound Name |
N-(2-amino-2-oxoethyl)-6-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(E)-1,2-bis(tert-butylsulfonyl)ethenyl]sulfanyl-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]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-N-[2-(hexadecylamino)-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C95H149N21O19S3
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| Molecular Weight |
1985.566
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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/S(=O)(=O)C(C)(C)C)S(=O)(=O)C(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/C95H149N21O19S3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-33-48-102-78(122)59-115(58-75(96)119)80(124)47-32-25-34-49-103-85(125)72(53-65-38-26-22-27-39-65)110-87(127)71(46-36-51-105-93(99)100)109-89(129)74(61-136-81(138(134,135)95(6,7)8)62-137(132,133)94(3,4)5)112-86(126)70(45-35-50-104-92(97)98)108-76(120)55-69-44-37-52-116(69)91(131)84(82(66-40-28-23-29-41-66)67-42-30-24-31-43-67)114-88(128)73(54-68-56-101-63-107-68)111-90(130)83(64(2)118)113-77(121)57-106-79(123)60-117/h22-24,26-31,38-43,56,62-64,69-74,82-84,117-118H,9-21,25,32-37,44-55,57-61H2,1-8H3,(H2,96,119)(H,101,107)(H,102,122)(H,103,125)(H,106,123)(H,108,120)(H,109,129)(H,110,127)(H,111,130)(H,112,126)(H,113,121)(H,114,128)(H4,97,98,104)(H4,99,100,105)/b81-62+/t64-,69+,70+,71+,72+,73+,74+,83+,84+/m1/s1
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| InChIKey |
XPWYHNYAECWSTG-YAEVVNKOSA-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