General Information of the Compound
| Compound ID |
CP0964554
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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-decylsulfanyl-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 |
C151H255N47O40S
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| Molecular Weight |
3401.057
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| Canonical SMILES |
CCCCCCCCCCSC[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/C151H255N47O40S/c1-9-10-11-12-13-14-15-27-71-239-81-109(193-137(226)106(78-199)173-118(206)76-156)139(228)189-104(74-87-35-17-16-18-36-87)135(224)188-103(73-84(4)5)134(223)192-108(80-201)146(235)196-68-32-45-111(196)141(230)182-98(53-59-120(209)210)130(219)190-105(75-88-77-167-82-171-88)136(225)181-95(49-55-115(158)203)128(217)177-93(42-29-65-169-150(163)164)132(221)194-121(85(6)7)143(232)183-96(50-56-116(159)204)129(218)179-94(48-54-114(157)202)127(216)176-92(41-28-64-168-149(161)162)124(213)175-90(38-20-24-61-153)123(212)180-97(52-58-119(207)208)131(220)191-107(79-200)138(227)178-91(39-21-25-62-154)125(214)184-99(40-22-26-63-155)144(233)198-70-34-47-113(198)147(236)197-69-33-44-110(197)140(229)172-86(8)122(211)174-89(37-19-23-60-152)126(215)187-102(72-83(2)3)133(222)185-100(51-57-117(160)205)145(234)195-67-31-46-112(195)142(231)186-101(148(237)238)43-30-66-170-151(165)166/h16-18,35-36,77,82-86,89-113,121,199-201H,9-15,19-34,37-76,78-81,152-156H2,1-8H3,(H2,157,202)(H2,158,203)(H2,159,204)(H2,160,205)(H,167,171)(H,172,229)(H,173,206)(H,174,211)(H,175,213)(H,176,216)(H,177,217)(H,178,227)(H,179,218)(H,180,212)(H,181,225)(H,182,230)(H,183,232)(H,184,214)(H,185,222)(H,186,231)(H,187,215)(H,188,224)(H,189,228)(H,190,219)(H,191,220)(H,192,223)(H,193,226)(H,194,221)(H,207,208)(H,209,210)(H,237,238)(H4,161,162,168)(H4,163,164,169)(H4,165,166,170)/t86-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-/m0/s1
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| InChIKey |
YOMFCYWNOCWSBC-QUHOFJIWSA-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