General Information of the Compound
| Compound ID |
CP0522891
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| Compound Name |
(2S)-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]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(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]hexanoic acid
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| Structure |
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| Formula |
C119H191N37O26S2
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| Molecular Weight |
2620.204
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
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| InChI |
InChI=1S/C119H191N37O26S2/c1-66(2)56-85(147-107(173)90(63-158)152-111(177)95(67(3)4)154-110(176)93-34-20-54-155(93)112(178)77(124)24-7-11-45-120)103(169)151-89(62-157)98(164)134-48-14-10-28-84(114(180)181)146-96(162)73-61-94(161)78(29-16-53-139-119(133)182)140-99(165)81(31-18-51-137-117(129)130)143-105(171)87(59-69-38-43-75(160)44-39-69)150-109(175)92-33-21-55-156(92)113(179)83(27-9-13-47-122)145-101(167)79(26-8-12-46-121)142-100(166)82(32-19-52-138-118(131)132)144-104(170)86(58-68-36-41-74(159)42-37-68)149-108(174)91(65-184-183-64-73)153-106(172)88(60-70-35-40-71-22-5-6-23-72(71)57-70)148-102(168)80(30-17-50-136-116(127)128)141-97(163)76(123)25-15-49-135-115(125)126/h5-6,22-23,35-44,57,66-67,73,76-93,95,157-160H,7-21,24-34,45-56,58-65,120-124H2,1-4H3,(H,134,164)(H,140,165)(H,141,163)(H,142,166)(H,143,171)(H,144,170)(H,145,167)(H,146,162)(H,147,173)(H,148,168)(H,149,174)(H,150,175)(H,151,169)(H,152,177)(H,153,172)(H,154,176)(H,180,181)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)(H3,133,139,182)/t73-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,95-/m0/s1
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| InChIKey |
OAAQVWVAXKULPU-XOXOHXBYSA-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