General Information of the Compound
| Compound ID |
CP0545511
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C119H184N36O27S
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| Molecular Weight |
2583.073
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C119H184N36O27S/c1-60(2)43-83(98(122)163)141-93(161)55-133-103(168)82(37-42-183-15)144-108(173)85(45-62(5)6)147-107(172)84(44-61(3)4)142-94(162)54-132-99(164)65(11)137-100(165)66(12)138-104(169)79(26-20-39-129-118(123)124)140-92(160)56-134-114(179)95(63(7)8)153-116(181)97(68(14)157)154-112(177)89(50-73-53-128-59-136-73)150-110(175)87(47-70-31-35-75(159)36-32-70)148-106(171)81(27-21-40-130-119(125)126)145-113(178)91-28-22-41-155(91)117(182)90(57-156)151-101(166)67(13)139-115(180)96(64(9)10)152-111(176)88(49-72-52-127-58-135-72)149-105(170)80(25-18-19-38-120)143-109(174)86(46-69-29-33-74(158)34-30-69)146-102(167)77(121)48-71-51-131-78-24-17-16-23-76(71)78/h16-17,23-24,29-36,51-53,58-68,77,79-91,95-97,131,156-159H,18-22,25-28,37-50,54-57,120-121H2,1-15H3,(H2,122,163)(H,127,135)(H,128,136)(H,132,164)(H,133,168)(H,134,179)(H,137,165)(H,138,169)(H,139,180)(H,140,160)(H,141,161)(H,142,162)(H,143,174)(H,144,173)(H,145,178)(H,146,167)(H,147,172)(H,148,171)(H,149,170)(H,150,175)(H,151,166)(H,152,176)(H,153,181)(H,154,177)(H4,123,124,129)(H4,125,126,130)/t65-,66-,67-,68+,77-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,95-,96-,97-/m0/s1
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| InChIKey |
UFIIXHNINPVADF-BKMDBHAQSA-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