General Information of the Compound
| Compound ID |
CP0530532
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| Compound Name |
(3R)-4-[[(2R)-1-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[2-[[(2R)-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]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-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]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C122H189N37O35
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| Molecular Weight |
2734.078
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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](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](C)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](C)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)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/C122H189N37O35/c1-67(2)49-79(123)107(175)139-61-98(164)143-71(7)105(173)156-92(63-160)115(183)150-86(51-73-57-137-81-21-11-9-19-77(73)81)111(179)152-88(53-75-59-130-65-141-75)113(181)148-84(24-15-31-135-121(126)127)119(187)158-35-17-26-94(158)117(185)154-90(55-100(166)167)109(177)145-69(5)103(171)133-33-39-191-43-47-193-45-41-189-37-28-96(162)132-30-14-13-23-83(102(125)170)147-97(163)29-38-190-42-46-194-48-44-192-40-34-134-104(172)70(6)146-110(178)91(56-101(168)169)155-118(186)95-27-18-36-159(95)120(188)85(25-16-32-136-122(128)129)149-114(182)89(54-76-60-131-66-142-76)153-112(180)87(52-74-58-138-82-22-12-10-20-78(74)82)151-116(184)93(64-161)157-106(174)72(8)144-99(165)62-140-108(176)80(124)50-68(3)4/h9-12,19-22,57-60,65-72,79-80,83-95,137-138,160-161H,13-18,23-56,61-64,123-124H2,1-8H3,(H2,125,170)(H,130,141)(H,131,142)(H,132,162)(H,133,171)(H,134,172)(H,139,175)(H,140,176)(H,143,164)(H,144,165)(H,145,177)(H,146,178)(H,147,163)(H,148,181)(H,149,182)(H,150,183)(H,151,184)(H,152,179)(H,153,180)(H,154,185)(H,155,186)(H,156,173)(H,157,174)(H,166,167)(H,168,169)(H4,126,127,135)(H4,128,129,136)/t69-,70-,71-,72-,79-,80-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m1/s1
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| InChIKey |
GJXLVQWVWFUZEY-ZYUUMXKHSA-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