General Information of the Compound
| Compound ID |
CP0955270
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]-3-(2-methylheptylsulfanyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[(2S)-2-[(2S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pentyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C149H251N47O40S
|
||||||||||||||||||
| Molecular Weight |
3373.003
|
||||||||||||||||||
| Canonical SMILES |
CCCCCC(C)CSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C149H251N47O40S/c1-10-11-13-31-83(8)77-237-78-107(191-135(224)104(74-197)171-116(204)72-154)137(226)187-102(70-85-32-14-12-15-33-85)133(222)186-101(69-81(4)5)132(221)190-106(76-199)144(233)194-65-28-42-109(194)139(228)180-96(50-56-118(207)208)128(217)188-103(71-86-73-165-79-169-86)134(223)179-93(46-52-113(156)201)126(215)175-91(39-25-62-167-148(161)162)130(219)192-119(82(6)7)141(230)181-94(47-53-114(157)202)127(216)177-92(45-51-112(155)200)125(214)174-90(38-24-61-166-147(159)160)122(211)173-88(35-17-21-58-151)121(210)178-95(49-55-117(205)206)129(218)189-105(75-198)136(225)176-89(36-18-22-59-152)123(212)182-97(37-19-23-60-153)142(231)196-67-30-44-111(196)145(234)195-66-29-41-108(195)138(227)170-84(9)120(209)172-87(34-16-20-57-150)124(213)185-100(68-80(2)3)131(220)183-98(48-54-115(158)203)143(232)193-64-27-43-110(193)140(229)184-99(146(235)236)40-26-63-168-149(163)164/h12,14-15,32-33,73,79-84,87-111,119,197-199H,10-11,13,16-31,34-72,74-78,150-154H2,1-9H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,227)(H,171,204)(H,172,209)(H,173,211)(H,174,214)(H,175,215)(H,176,225)(H,177,216)(H,178,210)(H,179,223)(H,180,228)(H,181,230)(H,182,212)(H,183,220)(H,184,229)(H,185,213)(H,186,222)(H,187,226)(H,188,217)(H,189,218)(H,190,221)(H,191,224)(H,192,219)(H,205,206)(H,207,208)(H,235,236)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)/t83?,84-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NTBZIOLBGKVPSB-IYIYPNBDSA-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 | |||||||||||||||||||
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