General Information of the Compound
| Compound ID |
CP0396224
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| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C150H226N46O32S2
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| Molecular Weight |
3249.882
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C150H226N46O32S2/c1-83(2)71-107(184-136(219)114(79-198)192-133(216)111(73-85-41-51-92(52-42-85)120(203)91-26-5-4-6-27-91)189-140(223)118-39-23-69-195(118)142(225)98(155)29-9-13-59-151)129(212)191-115(80-199)137(220)186-108(74-86-44-53-94(200)54-45-86)130(213)181-103(37-21-67-173-149(164)165)127(210)190-113(78-197)135(218)175-84(3)121(204)168-62-16-12-33-106(144(227)228)183-138(221)116-81-229-230-82-117(194-134(217)112(77-89-43-50-90-25-7-8-28-93(90)72-89)185-126(209)100(34-18-64-170-146(158)159)176-122(205)97(154)30-17-63-169-145(156)157)139(222)187-109(75-87-46-55-95(201)56-47-87)131(214)179-101(35-19-65-171-147(160)161)123(206)177-99(31-10-14-60-152)125(208)182-105(32-11-15-61-153)143(226)196-70-24-40-119(196)141(224)188-110(76-88-48-57-96(202)58-49-88)132(215)180-102(36-20-66-172-148(162)163)124(207)178-104(128(211)193-116)38-22-68-174-150(166)167/h4-8,25-28,41-58,72,83-84,97-119,197-202H,9-24,29-40,59-71,73-82,151-155H2,1-3H3,(H,168,204)(H,175,218)(H,176,205)(H,177,206)(H,178,207)(H,179,214)(H,180,215)(H,181,213)(H,182,208)(H,183,221)(H,184,219)(H,185,209)(H,186,220)(H,187,222)(H,188,224)(H,189,223)(H,190,210)(H,191,212)(H,192,216)(H,193,211)(H,194,217)(H,227,228)(H4,156,157,169)(H4,158,159,170)(H4,160,161,171)(H4,162,163,172)(H4,164,165,173)(H4,166,167,174)/t84-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1
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| InChIKey |
KHXYEBAJANIBOD-NZUOYBOMSA-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