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Big Endothelin 1 (human)

CAT: 0127-BIBA1032Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
120796-97-6
Synonyms
Big ET-1 (1-38) (human)
MDL Number
MFCD00081408
Additionnal Information
Store at -20°C
Storage Conditions
Store at -20°C
Notes
Synthetic, (Disulfide bonds between Cys1 and Cys15/Cys3 and Cys11)

Chemical Information

Big et-1 (1-38) (human)
CAS Number120796-97-6
PubChem CID71581474
IUPAC Name(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-4-amino-1-[[(2R,3R)-1-[(2R)-2-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[2-[[(2R)-1-[[2-[[1-[[2-[[(2R)-1-[(2R)-2-[[(2R)-5-carbamimidamido-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC189H287N49O55S5
Molecular Weight4286
XLogP-10.3
Topological Polar Surface Area1660
Hydrogen Bond Donor Count60
Hydrogen Bond Acceptor Count65
Rotatable Bond Count132
Heavy Atom Count298
Formal Charge0
Complexity10200
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC4=CNC=N4)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N5CCCC5C(=O)N[C@H](CC6=CC=C(C=C6)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N[C@H](CO)C(=O)N7CCC[C@@H]7C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC8=CNC=N8)NC(=O)[C@H](CS)NC(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)C(CS)N
InChI
InChI=1S/C189H287N49O55S5/c1-21-97(17)150(183(287)220-122(68-103-74-199-110-37-27-26-36-108(103)110)167(271)229-146(93(9)10)181(285)221-125(71-140(193)248)169(273)235-152(99(19)244)187(291)238-60-33-41-137(238)178(282)210-113(51-53-139(192)247)158(262)214-124(70-105-76-197-89-203-105)168(272)230-148(95(13)14)182(286)232-149(96(15)16)186(290)237-59-32-42-138(237)179(283)218-119(66-101-43-47-106(245)48-44-101)155(259)201-77-141(249)204-116(62-90(3)4)154(258)200-78-142(250)205-131(82-242)185(289)236-58-31-40-136(236)177(281)209-112(39-30-57-198-189(194)195)157(261)225-132(83-243)188(292)293)234-184(288)151(98(18)22-2)233-170(274)127(73-145(255)256)217-162(266)118(64-92(7)8)211-165(269)123(69-104-75-196-88-202-104)215-174(278)133(85-295)227-164(268)120(65-100-34-24-23-25-35-100)213-163(267)121(67-102-45-49-107(246)50-46-102)219-180(284)147(94(11)12)231-176(280)135(87-297)226-159(263)114(52-54-143(251)252)207-156(260)111(38-28-29-56-190)206-166(270)126(72-144(253)254)216-160(264)115(55-61-298-20)208-161(265)117(63-91(5)6)212-171(275)129(80-240)223-172(276)130(81-241)224-175(279)134(86-296)228-173(277)128(79-239)222-153(257)109(191)84-294/h23-27,34-37,43-50,74-76,88-99,109,111-138,146-152,199,239-246,294-297H,21-22,28-33,38-42,51-73,77-87,190-191H2,1-20H3,(H2,192,247)(H2,193,248)(H,196,202)(H,197,203)(H,200,258)(H,201,259)(H,204,249)(H,205,250)(H,206,270)(H,207,260)(H,208,265)(H,209,281)(H,210,282)(H,211,269)(H,212,275)(H,213,267)(H,214,262)(H,215,278)(H,216,264)(H,217,266)(H,218,283)(H,219,284)(H,220,287)(H,221,285)(H,222,257)(H,223,276)(H,224,279)(H,225,261)(H,226,263)(H,227,268)(H,228,277)(H,229,271)(H,230,272)(H,231,280)(H,232,286)(H,233,274)(H,234,288)(H,235,273)(H,251,252)(H,253,254)(H,255,256)(H,292,293)(H4,194,195,198)/t97-,98+,99-,109?,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-,138?,146-,147+,148-,149-,150+,151+,152-/m1/s1
InChIKey
WYYAENCEFVLYAS-GPBAZHDHSA-N
Chemical Structure
2D Structure
2D structure of Big et-1 (1-38) (human)
CAS: 120796-97-6
CID: 71581474
Formula: C189H287N49O55S5
MW: 4286
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4286
XLogP3-10.3
Hydrogen Bond Donor Count60
Hydrogen Bond Acceptor Count65
Rotatable Bond Count132
Exact Mass4284.9837800
Monoisotopic Mass4282.9770703
Topological Polar Surface Area1660 Ų
Heavy Atom Count298
Formal Charge0
Complexity10200
Isotope Atom Count0
Defined Atom Stereocenter Count36
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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