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Bim BH3, Peptide IV

CAT: 0931-TP1611-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1611-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
721885-31-0
Target
Bcl-2 Family
Related Pathways
Apoptosis
Bioactivity
This Bim peptide belongs to the pro-apoptotic group of the Bcl-2 family of proteins.
Smiles
C([C@H](NC([C@@H](NC([C@@H](NC(=O)[C@H]1N(C([C@@H](NC([C@@H](NC([C@H](CC(O)=O)N)=O)CCSC)=O)CCCNC(=N)N)=O)CCC1)CCC(O)=O)=O)[C@H](CC)C)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H](CC2=CC=CC=C2)C(N[C@H](C(N[C@H](C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CC4=CC=C(O)C=C4)C(N[C@H](C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)CCCNC(=N)N)=O)C)=O)=O)=O)C)=O)CC(N)=O)=O)=O)CCC(O)=O)=O)CC(O)=O)=O)=O)[C@H](CC)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCC(O)=O)=O)CCC(N)=O)=O)C)=O)[C@H](CC)C)=O)C=5C=6C(NC5)=CC=CC6
Molecular Formula
C145H222N44O41S
Molecular Weight
3269.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bim BH3, Peptide IV
CAS Number721885-31-0
PubChem CID166603933
IUPAC Name(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC145H222N44O41S
Molecular Weight3269.7
XLogP-7.8
Topological Polar Surface Area1450
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count48
Rotatable Bond Count112
Heavy Atom Count231
Formal Charge0
Complexity7680
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C145H222N44O41S/c1-13-72(6)113(136(225)165-70-107(194)169-103(68-112(203)204)133(222)176-92(47-51-109(197)198)124(213)182-100(62-78-27-17-16-18-28-78)132(221)184-102(67-106(148)193)129(218)167-76(10)118(207)180-99(64-80-39-43-83(191)44-40-80)131(220)183-98(63-79-37-41-82(190)42-38-79)128(217)166-75(9)116(205)170-87(31-21-54-159-141(149)150)121(210)179-96(140(229)230)35-25-58-163-145(157)158)186-126(215)89(33-23-56-161-143(153)154)173-120(209)88(32-22-55-160-142(151)152)174-130(219)97(61-71(4)5)181-123(212)91(46-50-108(195)196)175-122(211)90(45-49-105(147)192)171-117(206)77(11)168-137(226)114(73(7)14-2)188-134(223)101(65-81-69-164-86-30-20-19-29-84(81)86)185-138(227)115(74(8)15-3)187-127(216)93(48-52-110(199)200)177-135(224)104-36-26-59-189(104)139(228)95(34-24-57-162-144(155)156)178-125(214)94(53-60-231-12)172-119(208)85(146)66-111(201)202/h16-20,27-30,37-44,69,71-77,85,87-104,113-115,164,190-191H,13-15,21-26,31-36,45-68,70,146H2,1-12H3,(H2,147,192)(H2,148,193)(H,165,225)(H,166,217)(H,167,218)(H,168,226)(H,169,194)(H,170,205)(H,171,206)(H,172,208)(H,173,209)(H,174,219)(H,175,211)(H,176,222)(H,177,224)(H,178,214)(H,179,210)(H,180,207)(H,181,212)(H,182,213)(H,183,220)(H,184,221)(H,185,227)(H,186,215)(H,187,216)(H,188,223)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,229,230)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)/t72-,73-,74-,75-,76-,77-,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-/m0/s1
InChIKey
FZPOJISTJNAPMH-FDYZCLOZSA-N
Chemical Structure
2D Structure
2D structure of Bim BH3, Peptide IV
CAS: 721885-31-0
CID: 166603933
Formula: C145H222N44O41S
MW: 3269.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3269.7
XLogP3-7.8
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count48
Rotatable Bond Count112
Exact Mass3268.6393387
Monoisotopic Mass3267.6359838
Topological Polar Surface Area1450 Ų
Heavy Atom Count231
Formal Charge0
Complexity7680
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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