General Information of the Compound
| Compound ID |
CP0385112
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C136H215N45O31S2
|
||||||||||||||||||
| Molecular Weight |
3040.634
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C136H215N45O31S2/c1-72(2)61-94(169-122(203)101(69-184)176-127(208)106(73(3)4)179-126(207)105-35-21-59-180(105)128(209)74(5)139)115(196)175-100(68-183)121(202)171-95(63-76-37-44-82(185)45-38-76)116(197)166-90(32-19-57-158-135(149)150)113(194)174-99(67-182)120(201)160-75(6)107(188)153-52-14-11-28-93(130(211)212)168-123(204)102-70-213-214-71-103(178-119(200)98(66-79-36-43-80-23-7-8-24-81(80)62-79)170-112(193)87(29-16-54-155-132(143)144)161-108(189)85(140)25-15-53-154-131(141)142)124(205)172-96(64-77-39-46-83(186)47-40-77)117(198)164-88(30-17-55-156-133(145)146)109(190)162-86(26-9-12-50-137)111(192)167-92(27-10-13-51-138)129(210)181-60-22-34-104(181)125(206)173-97(65-78-41-48-84(187)49-42-78)118(199)165-89(31-18-56-157-134(147)148)110(191)163-91(114(195)177-102)33-20-58-159-136(151)152/h7-8,23-24,36-49,62,72-75,85-106,182-187H,9-22,25-35,50-61,63-71,137-140H2,1-6H3,(H,153,188)(H,160,201)(H,161,189)(H,162,190)(H,163,191)(H,164,198)(H,165,199)(H,166,197)(H,167,192)(H,168,204)(H,169,203)(H,170,193)(H,171,202)(H,172,205)(H,173,206)(H,174,194)(H,175,196)(H,176,208)(H,177,195)(H,178,200)(H,179,207)(H,211,212)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OLCVCZPSYJEFEC-OUSUBXMNSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound