General Information of the Compound
| Compound ID |
CP0396222
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]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,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 |
C139H221N45O31S2
|
||||||||||||||||||
| Molecular Weight |
3082.715
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(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)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C139H221N45O31S2/c1-7-8-27-88(143)131(212)183-62-23-38-108(183)129(210)182-109(76(4)5)130(211)179-104(72-187)125(206)172-97(64-75(2)3)118(199)178-103(71-186)124(205)174-98(66-78-40-47-84(188)48-41-78)119(200)169-93(35-21-60-161-138(152)153)116(197)177-102(70-185)123(204)163-77(6)110(191)156-55-16-13-31-96(133(214)215)171-126(207)105-73-216-217-74-106(181-122(203)101(69-81-39-46-82-25-9-10-26-83(82)65-81)173-115(196)90(32-18-57-158-135(146)147)164-111(192)87(142)28-17-56-157-134(144)145)127(208)175-99(67-79-42-49-85(189)50-43-79)120(201)167-91(33-19-58-159-136(148)149)112(193)165-89(29-11-14-53-140)114(195)170-95(30-12-15-54-141)132(213)184-63-24-37-107(184)128(209)176-100(68-80-44-51-86(190)52-45-80)121(202)168-92(34-20-59-160-137(150)151)113(194)166-94(117(198)180-105)36-22-61-162-139(154)155/h9-10,25-26,39-52,65,75-77,87-109,185-190H,7-8,11-24,27-38,53-64,66-74,140-143H2,1-6H3,(H,156,191)(H,163,204)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,206)(H,173,196)(H,174,205)(H,175,208)(H,176,209)(H,177,197)(H,178,199)(H,179,211)(H,180,198)(H,181,203)(H,182,210)(H,214,215)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)/t77-,87-,88-,89-,90-,91-,92?,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BYWKJETXRNGNIZ-BLKPYLRLSA-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