General Information of the Compound
| Compound ID |
CP0444988
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| Compound Name |
N-(2-amino-2-oxoethyl)-6-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(Z)-1,2-bis(diethoxyphosphoryl)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 |
C95H151N21O21P2S
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| Molecular Weight |
2017.394
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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/P(=O)(OCC)OCC)P(=O)(OCC)OCC)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/C95H151N21O21P2S/c1-7-12-13-14-15-16-17-18-19-20-21-22-23-35-50-102-80(122)61-115(60-77(96)119)82(124)49-34-27-36-51-103-87(125)74(55-67-40-28-24-29-41-67)110-89(127)73(48-38-53-105-95(99)100)109-91(129)76(64-140-83(139(133,136-10-4)137-11-5)63-138(132,134-8-2)135-9-3)112-88(126)72(47-37-52-104-94(97)98)108-78(120)57-71-46-39-54-116(71)93(131)86(84(68-42-30-25-31-43-68)69-44-32-26-33-45-69)114-90(128)75(56-70-58-101-65-107-70)111-92(130)85(66(6)118)113-79(121)59-106-81(123)62-117/h24-26,28-33,40-45,58,63,65-66,71-76,84-86,117-118H,7-23,27,34-39,46-57,59-62,64H2,1-6H3,(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)/b83-63-/t66-,71+,72+,73+,74+,75+,76+,85+,86+/m1/s1
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| InChIKey |
YBYQTCRIYLHTIS-SQTGNNPZSA-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