General Information of the Compound
| Compound ID |
CP0498762
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[[(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]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C175H272N46O50
|
||||||||||||||||||
| Molecular Weight |
3820.373
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](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(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C175H272N46O50/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-55-131(229)201-119(172(270)271)61-66-130(228)185-70-41-40-51-113(204-165(263)127(88-222)215-168(266)141(94(9)10)219-164(262)126(81-138(239)240)213-166(264)128(89-223)216-171(269)144(101(17)225)221-163(261)124(77-103-47-35-32-36-48-103)214-170(268)143(100(16)224)217-134(232)86-192-152(250)115(62-67-135(233)234)203-147(245)98(14)196-149(247)109(176)80-106-83-184-90-194-106)156(254)211-122(78-104-56-58-107(226)59-57-104)159(257)209-120(74-91(3)4)158(256)205-116(63-68-136(235)236)153(251)191-85-133(231)200-117(60-65-129(177)227)154(252)197-96(12)145(243)195-97(13)146(244)202-114(54-44-73-188-175(182)183)155(253)206-118(64-69-137(237)238)157(255)212-123(76-102-45-33-31-34-46-102)162(260)220-142(95(11)19-2)169(267)198-99(15)148(246)208-125(79-105-82-189-110-50-39-38-49-108(105)110)160(258)210-121(75-92(5)6)161(259)218-140(93(7)8)167(265)207-112(53-43-72-187-174(180)181)151(249)190-84-132(230)199-111(52-42-71-186-173(178)179)150(248)193-87-139(241)242/h31-36,38-39,45-50,56-59,82-83,90-101,109,111-128,140-144,189,222-226H,18-30,37,40-44,51-55,60-81,84-89,176H2,1-17H3,(H2,177,227)(H,184,194)(H,185,228)(H,190,249)(H,191,251)(H,192,250)(H,193,248)(H,195,243)(H,196,247)(H,197,252)(H,198,267)(H,199,230)(H,200,231)(H,201,229)(H,202,244)(H,203,245)(H,204,263)(H,205,256)(H,206,253)(H,207,265)(H,208,246)(H,209,257)(H,210,258)(H,211,254)(H,212,255)(H,213,264)(H,214,268)(H,215,266)(H,216,269)(H,217,232)(H,218,259)(H,219,262)(H,220,260)(H,221,261)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,270,271)(H4,178,179,186)(H4,180,181,187)(H4,182,183,188)/t95-,96-,97-,98-,99-,100+,101+,109-,111-,112-,113-,114-,115-,116-,117-,118-,119?,120-,121-,122-,123-,124-,125-,126-,127-,128-,140-,141-,142-,143-,144-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UNXXGJIJHJKTBL-PUABBTIHSA-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