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Histatin-3 TFA 5mg

CAT: 0628-A23193-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23193-5Size:5 mg
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CAS Number
112844-49-2

Chemical Information

Histatin 3
CAS Number112844-49-2
PubChem CID91668153
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC178H258N64O48
Molecular Weight4062
XLogP-25
Topological Polar Surface Area1860
Hydrogen Bond Donor Count68
Hydrogen Bond Acceptor Count64
Rotatable Bond Count139
Heavy Atom Count290
Formal Charge0
Complexity9630
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CNC=N5)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC6=CNC=N6)C(=O)N[C@@H](CC7=CNC=N7)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC8=CNC=N8)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C178H258N64O48/c1-91(2)55-119(158(273)228-124(60-97-35-43-108(249)44-36-97)163(278)238-133(71-144(258)259)170(285)239-134(174(289)290)70-139(185)251)226-161(276)123(59-96-33-41-107(248)42-34-96)229-169(284)132(69-138(184)250)237-173(288)136(82-244)241-155(270)117(28-18-54-204-178(192)193)224-160(275)121(58-95-31-39-106(247)40-32-95)215-140(252)79-205-147(262)110(25-15-51-201-175(186)187)218-164(279)128(64-101-75-197-87-210-101)236-172(287)137(83-245)242-168(283)131(67-104-78-200-90-213-104)234-167(282)130(66-103-77-199-89-212-103)231-153(268)114(24-10-14-50-182)220-156(271)118(45-46-142(254)255)225-165(280)127(63-100-74-196-86-209-100)233-162(277)122(56-93-19-5-4-6-20-93)227-152(267)113(23-9-13-49-181)219-151(266)115(26-16-52-202-176(188)189)221-150(265)112(22-8-12-48-180)223-159(274)120(57-94-29-37-105(246)38-30-94)216-141(253)80-206-148(263)125(61-98-72-194-84-207-98)230-166(281)129(65-102-76-198-88-211-102)232-154(269)116(27-17-53-203-177(190)191)222-149(264)111(21-7-11-47-179)217-145(260)92(3)214-157(272)126(62-99-73-195-85-208-99)235-171(286)135(81-243)240-146(261)109(183)68-143(256)257/h4-6,19-20,29-44,72-78,84-92,109-137,243-249H,7-18,21-28,45-71,79-83,179-183H2,1-3H3,(H2,184,250)(H2,185,251)(H,194,207)(H,195,208)(H,196,209)(H,197,210)(H,198,211)(H,199,212)(H,200,213)(H,205,262)(H,206,263)(H,214,272)(H,215,252)(H,216,253)(H,217,260)(H,218,279)(H,219,266)(H,220,271)(H,221,265)(H,222,264)(H,223,274)(H,224,275)(H,225,280)(H,226,276)(H,227,267)(H,228,273)(H,229,284)(H,230,281)(H,231,268)(H,232,269)(H,233,277)(H,234,282)(H,235,286)(H,236,287)(H,237,288)(H,238,278)(H,239,285)(H,240,261)(H,241,270)(H,242,283)(H,254,255)(H,256,257)(H,258,259)(H,289,290)(H4,186,187,201)(H4,188,189,202)(H4,190,191,203)(H4,192,193,204)/t92-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-/m0/s1
InChIKey
MGLKKQHURMLFDS-ZMASWNFJSA-N
Chemical Structure
2D Structure
2D structure of Histatin 3
CAS: 112844-49-2
CID: 91668153
Formula: C178H258N64O48
MW: 4062
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4062
XLogP3-25
Hydrogen Bond Donor Count68
Hydrogen Bond Acceptor Count64
Rotatable Bond Count139
Exact Mass4060.9748511
Monoisotopic Mass4059.9714962
Topological Polar Surface Area1860 Ų
Heavy Atom Count290
Formal Charge0
Complexity9630
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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