General Information of the Compound
| Compound ID |
CP0482927
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-benzyl-5-[(2S)-butan-2-yl]-8-(3-carbamimidamidopropyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
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| Structure |
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| Formula |
C118H187N35O28
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| Molecular Weight |
2544.011
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@]1(C)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(C)=O)C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C118H187N35O28/c1-15-66(9)92-107(175)140-78(44-34-50-130-116(125)126)104(172)153-118(14,46-30-20-18-17-19-29-45-117(13,111(180)146-81(101(169)148-92)53-71-37-25-22-26-38-71)152-103(171)77(43-33-49-129-115(123)124)136-88(161)59-135-95(163)83(60-154)144-99(167)79(51-63(3)4)141-97(165)76(42-32-48-128-114(121)122)139-105(173)90(64(5)6)147-89(162)57-131-69(12)158)112(181)151-91(65(7)8)106(174)149-93(67(10)16-2)108(176)142-80(52-70-35-23-21-24-36-70)100(168)150-94(68(11)157)109(177)145-84(61-155)96(164)134-56-86(159)133-58-87(160)137-85(62-156)102(170)138-75(41-31-47-127-113(119)120)98(166)143-82(110(178)179)54-72-55-132-74-40-28-27-39-73(72)74/h17-18,21-28,35-40,55,63-68,75-85,90-94,132,154-157H,15-16,19-20,29-34,41-54,56-62H2,1-14H3,(H,131,158)(H,133,159)(H,134,164)(H,135,163)(H,136,161)(H,137,160)(H,138,170)(H,139,173)(H,140,175)(H,141,165)(H,142,176)(H,143,166)(H,144,167)(H,145,177)(H,146,180)(H,147,162)(H,148,169)(H,149,174)(H,150,168)(H,151,181)(H,152,171)(H,153,172)(H,178,179)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)(H4,125,126,130)/b18-17+/t66-,67-,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,117-,118-/m0/s1
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| InChIKey |
UKXNLIZYDHRVRB-UZYBZMBHSA-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