General Information of the Compound
| Compound ID |
CP0399572
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| Compound Name |
N-(2-amino-2-oxoethyl)-6-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2R)-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-[(Z)-1-phenyl-2-sulfamoylethenyl]sulfanylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-N-[2-(hexadecylamino)-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C93H138N22O17S2
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| Molecular Weight |
1900.398
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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(N)(=O)=O)c1ccccc1)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/C93H138N22O17S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-30-47-101-79(121)58-114(57-76(94)118)81(123)46-29-20-31-48-102-85(124)72(52-64-35-21-16-22-36-64)109-87(126)71(45-33-50-104-93(97)98)108-89(128)74(60-133-75(61-134(99,131)132)65-37-23-17-24-38-65)111-86(125)70(44-32-49-103-92(95)96)107-77(119)54-69-43-34-51-115(69)91(130)84(82(66-39-25-18-26-40-66)67-41-27-19-28-42-67)113-88(127)73(53-68-55-100-62-106-68)110-90(129)83(63(2)117)112-78(120)56-105-80(122)59-116/h16-19,21-28,35-42,55,61-63,69-74,82-84,116-117H,3-15,20,29-34,43-54,56-60H2,1-2H3,(H2,94,118)(H,100,106)(H,101,121)(H,102,124)(H,105,122)(H,107,119)(H,108,128)(H,109,126)(H,110,129)(H,111,125)(H,112,120)(H,113,127)(H4,95,96,103)(H4,97,98,104)(H2,99,131,132)/b75-61-/t63-,69+,70+,71+,72+,73+,74+,83+,84+/m1/s1
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| InChIKey |
PYLZVICDZAKHMN-LHLCAWFCSA-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