General Information of the Compound
| Compound ID |
CP0530533
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| Compound Name |
(2R)-N-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[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]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]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 |
C108H169N33O27
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| Molecular Weight |
2361.744
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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)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=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/C108H169N33O27/c1-63(2)47-73(109)95(151)125-57-90(146)129-65(5)93(149)138-84(59-142)101(157)134-80(49-67-53-123-75-19-9-7-17-71(67)75)97(153)136-82(51-69-55-116-61-127-69)99(155)132-78(22-13-29-121-107(112)113)105(161)140-33-15-24-86(140)103(159)119-31-37-165-41-45-167-43-39-163-35-26-88(144)118-28-12-11-21-77(92(111)148)131-89(145)27-36-164-40-44-168-46-42-166-38-32-120-104(160)87-25-16-34-141(87)106(162)79(23-14-30-122-108(114)115)133-100(156)83(52-70-56-117-62-128-70)137-98(154)81(50-68-54-124-76-20-10-8-18-72(68)76)135-102(158)85(60-143)139-94(150)66(6)130-91(147)58-126-96(152)74(110)48-64(3)4/h7-10,17-20,53-56,61-66,73-74,77-87,123-124,142-143H,11-16,21-52,57-60,109-110H2,1-6H3,(H2,111,148)(H,116,127)(H,117,128)(H,118,144)(H,119,159)(H,120,160)(H,125,151)(H,126,152)(H,129,146)(H,130,147)(H,131,145)(H,132,155)(H,133,156)(H,134,157)(H,135,158)(H,136,153)(H,137,154)(H,138,149)(H,139,150)(H4,112,113,121)(H4,114,115,122)/t65-,66-,73-,74-,77+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-/m1/s1
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| InChIKey |
STNYNBUKNRICJW-GMQFBICOSA-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