General Information of the Compound
| Compound ID |
CP0396217
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| Compound Name |
(2S)-6-[3-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-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 |
C147H221N41O32S2
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| Molecular Weight |
3138.774
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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)NCCOCCOCCOCCC(=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/C147H221N41O32S2/c1-86(2)75-108(177-134(208)114(82-189)184-132(206)112(78-87-38-48-94(49-39-87)121(195)93-24-4-3-5-25-93)182-138(212)118-36-21-67-187(118)140(214)100(152)27-8-12-57-148)129(203)183-115(83-190)135(209)178-109(77-88-41-50-96(191)51-42-88)123(197)164-66-70-219-72-74-220-73-71-218-69-56-120(194)163-60-15-11-31-107(142(216)217)176-136(210)116-84-221-222-85-117(186-133(207)113(81-91-40-47-92-23-6-7-26-95(92)76-91)179-127(201)102(32-17-62-166-144(155)156)170-122(196)99(151)28-16-61-165-143(153)154)137(211)180-110(79-89-43-52-97(192)53-44-89)130(204)173-103(33-18-63-167-145(157)158)124(198)171-101(29-9-13-58-149)126(200)175-106(30-10-14-59-150)141(215)188-68-22-37-119(188)139(213)181-111(80-90-45-54-98(193)55-46-90)131(205)174-104(34-19-64-168-146(159)160)125(199)172-105(128(202)185-116)35-20-65-169-147(161)162/h3-7,23-26,38-55,76,86,99-119,189-193H,8-22,27-37,56-75,77-85,148-152H2,1-2H3,(H,163,194)(H,164,197)(H,170,196)(H,171,198)(H,172,199)(H,173,204)(H,174,205)(H,175,200)(H,176,210)(H,177,208)(H,178,209)(H,179,201)(H,180,211)(H,181,213)(H,182,212)(H,183,203)(H,184,206)(H,185,202)(H,186,207)(H,216,217)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t99-,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 |
VPSHFDINTXEKET-ZDMOHFETSA-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