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BeKm-1 0.1mg

CAT: 0628-A23126-0.1Size: 0.1 mgDry Ice: NoHazardous: No
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CAT#:0628-A23126-0.1Size:0.1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
524962-01-4

Chemical Information

L-Phenylalanine,L-arginyl-L-prolyl-L-threonyl-L-a-aspartyl-L-isoleucyl-L-lysyl-L-cysteinyl-L-seryl-L-a-glutamyl-L-seryl-L-tyrosyl-L-glutaminyl-L-cysteinyl-L-phenylalanyl-L-prolyl-L-valyl-L-cysteinyl-L-lysyl-L-seryl-L-arginyl-L-phenylalanylglycyl-L-lysyl-L-threonyl-L-asparaginylglycyl-L-arginyl-L-cysteinyl-L-valyl-L-asparaginylgl
CAS Number524962-01-4
PubChem CID121513903
IUPAC Name4-[[1-[[6-amino-1-[[15,30-bis(4-aminobutyl)-36,81-bis(2-amino-2-oxoethyl)-65-(3-amino-3-oxopropyl)-24,75,89-tribenzyl-21,42-bis(3-carbamimidamidopropyl)-56-(2-carboxyethyl)-4-(carboxymethyl)-7-[(1-carboxy-2-phenylethyl)carbamoyl]-33-(1-hydroxyethyl)-18,53,59-tris(hydroxymethyl)-62-[(4-hydroxyphenyl)methyl]-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,96,99-octacosaoxo-84,98-di(propan-2-yl)-9,10,47,48,70,71-hexathia-a,3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,97-octacosazatetracyclo[43.27.14.1412,68.091,95]hectan-50-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[1-(2-amino-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC174H261N51O52S6
Molecular Weight4092
XLogP-21.1
Topological Polar Surface Area1840
Hydrogen Bond Donor Count59
Hydrogen Bond Acceptor Count65
Rotatable Bond Count74
Heavy Atom Count283
Formal Charge0
Complexity9720
SMILES
CCC(C)C(C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC3=O)CC(=O)O)C(=O)NC(CC5=CC=CC=C5)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2)CCCNC(=N)N)CC(=O)N)C(C)O)CCCCN)CC6=CC=CC=C6)CCCNC(=N)N)CO)CCCCN)C(C)C)CC7=CC=CC=C7)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCC(=O)O)CO)CC8=CC=C(C=C8)O)CCC(=O)N)CC9=CC=CC=C9)CC(=O)N)C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)N
InChI
InChI=1S/C174H261N51O52S6/c1-9-88(6)136(221-152(257)111(73-133(242)243)207-168(273)138(90(8)230)223-163(268)123-47-31-63-224(123)169(274)97(178)41-28-60-188-172(182)183)166(271)201-101(44-24-27-59-177)145(250)213-120-83-281-283-85-122-161(266)219-134(86(2)3)164(269)205-108(70-126(180)233)140(245)193-76-130(237)196-106(66-92-35-16-11-17-36-92)149(254)216-117-80-278-279-81-118(214-147(252)103(53-55-125(179)232)199-150(255)107(67-95-49-51-96(231)52-50-95)203-155(260)116(79-228)211-146(251)104(54-56-131(238)239)200-154(259)115(78-227)212-160(120)265)158(263)208-112(68-93-37-18-12-19-38-93)170(275)225-64-32-48-124(225)162(267)220-135(87(4)5)165(270)218-121(84-282-280-82-119(217-151(256)110(72-132(240)241)204-157(117)262)159(264)209-113(171(276)277)69-94-39-20-13-21-40-94)156(261)198-100(43-23-26-58-176)144(249)210-114(77-226)153(258)197-102(46-30-62-190-174(186)187)143(248)202-105(65-91-33-14-10-15-34-91)139(244)191-74-128(235)194-98(42-22-25-57-175)148(253)222-137(89(7)229)167(272)206-109(71-127(181)234)141(246)192-75-129(236)195-99(142(247)215-122)45-29-61-189-173(184)185/h10-21,33-40,49-52,86-90,97-124,134-138,226-231H,9,22-32,41-48,53-85,175-178H2,1-8H3,(H2,179,232)(H2,180,233)(H2,181,234)(H,191,244)(H,192,246)(H,193,245)(H,194,235)(H,195,236)(H,196,237)(H,197,258)(H,198,261)(H,199,255)(H,200,259)(H,201,271)(H,202,248)(H,203,260)(H,204,262)(H,205,269)(H,206,272)(H,207,273)(H,208,263)(H,209,264)(H,210,249)(H,211,251)(H,212,265)(H,213,250)(H,214,252)(H,215,247)(H,216,254)(H,217,256)(H,218,270)(H,219,266)(H,220,267)(H,221,257)(H,222,253)(H,223,268)(H,238,239)(H,240,241)(H,242,243)(H,276,277)(H4,182,183,188)(H4,184,185,189)(H4,186,187,190)
InChIKey
OQEMUGXECXBKDP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of L-Phenylalanine,L-arginyl-L-prolyl-L-threonyl-L-a-aspartyl-L-isoleucyl-L-lysyl-L-cysteinyl-L-seryl-L-a-glutamyl-L-seryl-L-tyrosyl-L-glutaminyl-L-cysteinyl-L-phenylalanyl-L-prolyl-L-valyl-L-cysteinyl-L-lysyl-L-seryl-L-arginyl-L-phenylalanylglycyl-L-lysyl-L-threonyl-L-asparaginylglycyl-L-arginyl-L-cysteinyl-L-valyl-L-asparaginylgl
CAS: 524962-01-4
CID: 121513903
Formula: C174H261N51O52S6
MW: 4092
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4092
XLogP3-21.1
Hydrogen Bond Donor Count59
Hydrogen Bond Acceptor Count65
Rotatable Bond Count74
Exact Mass4089.7704496
Monoisotopic Mass4088.7670948
Topological Polar Surface Area1840 Ų
Heavy Atom Count283
Formal Charge0
Complexity9720
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count36
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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