General Information of the Compound
| Compound ID |
CP0955268
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| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]-3-pentylsulfanyl-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
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| Structure |
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| Formula |
C146H245N47O40S
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| Molecular Weight |
3330.922
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| Canonical SMILES |
CCCCCSC[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
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| InChI |
InChI=1S/C146H245N47O40S/c1-9-10-22-66-234-76-104(188-132(221)101(73-194)168-113(201)71-151)134(223)184-99(69-82-30-12-11-13-31-82)130(219)183-98(68-79(4)5)129(218)187-103(75-196)141(230)191-63-27-40-106(191)136(225)177-93(48-54-115(204)205)125(214)185-100(70-83-72-162-77-166-83)131(220)176-90(44-50-110(153)198)123(212)172-88(37-24-60-164-145(158)159)127(216)189-116(80(6)7)138(227)178-91(45-51-111(154)199)124(213)174-89(43-49-109(152)197)122(211)171-87(36-23-59-163-144(156)157)119(208)170-85(33-15-19-56-148)118(207)175-92(47-53-114(202)203)126(215)186-102(74-195)133(222)173-86(34-16-20-57-149)120(209)179-94(35-17-21-58-150)139(228)193-65-29-42-108(193)142(231)192-64-28-39-105(192)135(224)167-81(8)117(206)169-84(32-14-18-55-147)121(210)182-97(67-78(2)3)128(217)180-95(46-52-112(155)200)140(229)190-62-26-41-107(190)137(226)181-96(143(232)233)38-25-61-165-146(160)161/h11-13,30-31,72,77-81,84-108,116,194-196H,9-10,14-29,32-71,73-76,147-151H2,1-8H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,162,166)(H,167,224)(H,168,201)(H,169,206)(H,170,208)(H,171,211)(H,172,212)(H,173,222)(H,174,213)(H,175,207)(H,176,220)(H,177,225)(H,178,227)(H,179,209)(H,180,217)(H,181,226)(H,182,210)(H,183,219)(H,184,223)(H,185,214)(H,186,215)(H,187,218)(H,188,221)(H,189,216)(H,202,203)(H,204,205)(H,232,233)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t81-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,116-/m0/s1
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| InChIKey |
ZEMJDBYGXIHYBK-VCDMFGLTSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound