General Information of the Compound
| Compound ID |
CP0965337
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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-(2,6-dimethylheptylsulfanyl)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 |
C150H253N47O40S
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| Molecular Weight |
3387.03
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| Canonical SMILES |
CC(C)CCCC(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
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| InChI |
InChI=1S/C150H253N47O40S/c1-80(2)30-22-31-84(9)77-238-78-108(192-136(225)105(74-198)172-117(205)72-155)138(227)188-103(70-86-32-12-11-13-33-86)134(223)187-102(69-82(5)6)133(222)191-107(76-200)145(234)195-65-27-42-110(195)140(229)181-97(50-56-119(208)209)129(218)189-104(71-87-73-166-79-170-87)135(224)180-94(46-52-114(157)202)127(216)176-92(39-24-62-168-149(162)163)131(220)193-120(83(7)8)142(231)182-95(47-53-115(158)203)128(217)178-93(45-51-113(156)201)126(215)175-91(38-23-61-167-148(160)161)123(212)174-89(35-15-19-58-152)122(211)179-96(49-55-118(206)207)130(219)190-106(75-199)137(226)177-90(36-16-20-59-153)124(213)183-98(37-17-21-60-154)143(232)197-67-29-44-112(197)146(235)196-66-28-41-109(196)139(228)171-85(10)121(210)173-88(34-14-18-57-151)125(214)186-101(68-81(3)4)132(221)184-99(48-54-116(159)204)144(233)194-64-26-43-111(194)141(230)185-100(147(236)237)40-25-63-169-150(164)165/h11-13,32-33,73,79-85,88-112,120,198-200H,14-31,34-72,74-78,151-155H2,1-10H3,(H2,156,201)(H2,157,202)(H2,158,203)(H2,159,204)(H,166,170)(H,171,228)(H,172,205)(H,173,210)(H,174,212)(H,175,215)(H,176,216)(H,177,226)(H,178,217)(H,179,211)(H,180,224)(H,181,229)(H,182,231)(H,183,213)(H,184,221)(H,185,230)(H,186,214)(H,187,223)(H,188,227)(H,189,218)(H,190,219)(H,191,222)(H,192,225)(H,193,220)(H,206,207)(H,208,209)(H,236,237)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/t84?,85-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,120-/m0/s1
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| InChIKey |
OSLPUVDYWWHNQL-WQNJHDECSA-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