General Information of the Compound
| Compound ID |
CP0510105
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-6-[[4-carboxy-4-(hexadecanoylamino)butanoyl]amino]hexanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C181H281N47O54
|
||||||||||||||||||
| Molecular Weight |
3979.514
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C181H281N47O54/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-55-135(237)206-122(178(281)282)61-67-134(236)191-72-41-40-51-121(177(279)280)213-160(262)119(64-70-141(245)246)210-158(260)114(53-43-74-193-180(186)187)204-136(238)86-196-154(256)113(52-42-73-192-179(184)185)212-172(274)144(95(7)8)225-165(267)124(77-94(5)6)216-164(266)128(81-107-84-195-112-50-39-38-49-110(107)112)214-152(254)101(15)203-174(276)146(97(11)19-2)227-166(268)126(78-104-45-33-31-34-46-104)217-161(263)120(65-71-142(247)248)211-159(261)115(54-44-75-194-181(188)189)207-150(252)99(13)200-149(251)98(12)202-157(259)118(60-66-133(183)235)205-137(239)87-197-156(258)117(63-69-140(243)244)209-162(264)123(76-93(3)4)215-163(265)125(80-106-56-58-109(234)59-57-106)218-169(271)130(89-229)221-171(273)132(91-231)222-173(275)145(96(9)10)226-168(270)129(83-143(249)250)219-170(272)131(90-230)223-176(278)148(103(17)233)228-167(269)127(79-105-47-35-32-36-48-105)220-175(277)147(102(16)232)224-138(240)88-198-155(257)116(62-68-139(241)242)208-151(253)100(14)201-153(255)111(182)82-108-85-190-92-199-108/h31-36,38-39,45-50,56-59,84-85,92-103,111,113-132,144-148,195,229-234H,18-30,37,40-44,51-55,60-83,86-91,182H2,1-17H3,(H2,183,235)(H,190,199)(H,191,236)(H,196,256)(H,197,258)(H,198,257)(H,200,251)(H,201,255)(H,202,259)(H,203,276)(H,204,238)(H,205,239)(H,206,237)(H,207,252)(H,208,253)(H,209,264)(H,210,260)(H,211,261)(H,212,274)(H,213,262)(H,214,254)(H,215,265)(H,216,266)(H,217,263)(H,218,271)(H,219,272)(H,220,277)(H,221,273)(H,222,275)(H,223,278)(H,224,240)(H,225,267)(H,226,270)(H,227,268)(H,228,269)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,279,280)(H,281,282)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t97-,98-,99-,100-,101-,102+,103+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121?,122?,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-,147-,148-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NSNHOYJJNJMZBO-RKNXFMMHSA-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