General Information of the Compound
| Compound ID |
CP0564711
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| Compound Name |
(2R)-N-[2-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-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-carboxamide
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| Structure |
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| Formula |
C116H185N33O31
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| Molecular Weight |
2537.956
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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)NCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=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/C116H185N33O31/c1-71(2)55-81(117)103(159)133-65-98(154)137-73(5)101(157)146-92(67-150)109(165)142-88(57-75-61-131-83-19-9-7-17-79(75)83)105(161)144-90(59-77-63-124-69-135-77)107(163)140-86(22-13-29-129-115(120)121)113(169)148-33-15-24-94(148)111(167)127-31-37-173-41-45-177-49-53-179-51-47-175-43-39-171-35-26-96(152)126-28-12-11-21-85(100(119)156)139-97(153)27-36-172-40-44-176-48-52-180-54-50-178-46-42-174-38-32-128-112(168)95-25-16-34-149(95)114(170)87(23-14-30-130-116(122)123)141-108(164)91(60-78-64-125-70-136-78)145-106(162)89(58-76-62-132-84-20-10-8-18-80(76)84)143-110(166)93(68-151)147-102(158)74(6)138-99(155)66-134-104(160)82(118)56-72(3)4/h7-10,17-20,61-64,69-74,81-82,85-95,131-132,150-151H,11-16,21-60,65-68,117-118H2,1-6H3,(H2,119,156)(H,124,135)(H,125,136)(H,126,152)(H,127,167)(H,128,168)(H,133,159)(H,134,160)(H,137,154)(H,138,155)(H,139,153)(H,140,163)(H,141,164)(H,142,165)(H,143,166)(H,144,161)(H,145,162)(H,146,157)(H,147,158)(H4,120,121,129)(H4,122,123,130)/t73-,74-,81-,82-,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-/m1/s1
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| InChIKey |
TTZBLABMEHYIOH-BASJQUQVSA-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