General Information of the Compound
| Compound ID |
CP0534894
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C122H189N33O35
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| Molecular Weight |
2678.05
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
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| InChI |
InChI=1S/C122H189N33O35/c1-69(2)51-81(125)107(169)135-63-100(160)139-71(5)105(167)152-94(65-156)117(179)146-88(53-75-59-133-83-23-11-9-21-79(75)83)113(175)148-90(55-77-61-128-67-137-77)111(173)141-73(7)121(183)154-37-19-28-96(154)119(181)150-92(57-102(162)163)115(177)144-86(26-13-16-32-123)109(171)131-35-41-187-45-49-189-47-43-185-39-30-98(158)130-34-18-15-25-85(104(127)166)143-99(159)31-40-186-44-48-190-50-46-188-42-36-132-110(172)87(27-14-17-33-124)145-116(178)93(58-103(164)165)151-120(182)97-29-20-38-155(97)122(184)74(8)142-112(174)91(56-78-62-129-68-138-78)149-114(176)89(54-76-60-134-84-24-12-10-22-80(76)84)147-118(180)95(66-157)153-106(168)72(6)140-101(161)64-136-108(170)82(126)52-70(3)4/h9-12,21-24,59-62,67-74,81-82,85-97,133-134,156-157H,13-20,25-58,63-66,123-126H2,1-8H3,(H2,127,166)(H,128,137)(H,129,138)(H,130,158)(H,131,171)(H,132,172)(H,135,169)(H,136,170)(H,139,160)(H,140,161)(H,141,173)(H,142,174)(H,143,159)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,175)(H,149,176)(H,150,181)(H,151,182)(H,152,167)(H,153,168)(H,162,163)(H,164,165)/t71-,72-,73-,74-,81-,82-,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m1/s1
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| InChIKey |
DUQYTLRQOZWGID-ZZPQTYKZSA-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