General Information of the Compound
| Compound ID |
CP0968790
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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-hexylsulfanyl-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 |
C147H247N47O40S
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| Molecular Weight |
3344.949
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| Canonical SMILES |
CCCCCCSC[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/C147H247N47O40S/c1-9-10-11-23-67-235-77-105(189-133(222)102(74-195)169-114(202)72-152)135(224)185-100(70-83-31-13-12-14-32-83)131(220)184-99(69-80(4)5)130(219)188-104(76-197)142(231)192-64-28-41-107(192)137(226)178-94(49-55-116(205)206)126(215)186-101(71-84-73-163-78-167-84)132(221)177-91(45-51-111(154)199)124(213)173-89(38-25-61-165-146(159)160)128(217)190-117(81(6)7)139(228)179-92(46-52-112(155)200)125(214)175-90(44-50-110(153)198)123(212)172-88(37-24-60-164-145(157)158)120(209)171-86(34-16-20-57-149)119(208)176-93(48-54-115(203)204)127(216)187-103(75-196)134(223)174-87(35-17-21-58-150)121(210)180-95(36-18-22-59-151)140(229)194-66-30-43-109(194)143(232)193-65-29-40-106(193)136(225)168-82(8)118(207)170-85(33-15-19-56-148)122(211)183-98(68-79(2)3)129(218)181-96(47-53-113(156)201)141(230)191-63-27-42-108(191)138(227)182-97(144(233)234)39-26-62-166-147(161)162/h12-14,31-32,73,78-82,85-109,117,195-197H,9-11,15-30,33-72,74-77,148-152H2,1-8H3,(H2,153,198)(H2,154,199)(H2,155,200)(H2,156,201)(H,163,167)(H,168,225)(H,169,202)(H,170,207)(H,171,209)(H,172,212)(H,173,213)(H,174,223)(H,175,214)(H,176,208)(H,177,221)(H,178,226)(H,179,228)(H,180,210)(H,181,218)(H,182,227)(H,183,211)(H,184,220)(H,185,224)(H,186,215)(H,187,216)(H,188,219)(H,189,222)(H,190,217)(H,203,204)(H,205,206)(H,233,234)(H4,157,158,164)(H4,159,160,165)(H4,161,162,166)/t82-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-/m0/s1
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| InChIKey |
CQXIEOVFWXPEIO-RXONAPBBSA-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