General Information of the Compound
| Compound ID |
CP0540665
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(2S)-1-amino-6-[3-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]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]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C108H183N29O32
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| Molecular Weight |
2399.823
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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](CCCCN)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
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| InChI |
InChI=1S/C108H183N29O32/c1-65(2)53-73(112)94(148)122-60-89(143)124-68(7)93(147)132-83(62-139)101(155)129-79(55-69-58-121-74-21-9-8-19-71(69)74)98(152)130-80(56-70-59-116-64-123-70)99(153)127-77(24-16-32-120-108(114)115)107(161)137-36-18-25-85(137)103(157)131-81(57-90(144)145)100(154)126-76(23-11-14-30-110)95(149)118-33-39-164-43-47-166-46-42-163-38-28-88(142)125-75(92(113)146)22-12-15-31-117-87(141)27-37-162-41-45-167-49-51-169-52-50-168-48-44-165-40-34-119-96(150)82(61-138)133-97(151)78(54-66(3)4)128-102(156)84(63-140)134-105(159)91(67(5)6)135-104(158)86-26-17-35-136(86)106(160)72(111)20-10-13-29-109/h8-9,19,21,58-59,64-68,72-73,75-86,91,121,138-140H,10-18,20,22-57,60-63,109-112H2,1-7H3,(H2,113,146)(H,116,123)(H,117,141)(H,118,149)(H,119,150)(H,122,148)(H,124,143)(H,125,142)(H,126,154)(H,127,153)(H,128,156)(H,129,155)(H,130,152)(H,131,157)(H,132,147)(H,133,151)(H,134,159)(H,135,158)(H,144,145)(H4,114,115,120)/t68-,72+,73-,75+,76-,77-,78+,79-,80-,81-,82+,83-,84+,85-,86+,91+/m1/s1
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| InChIKey |
AMWQUUGDORCJJV-JPCIKEPFSA-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