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Urocortin, rat 1mg

CAT: 0628-A23121-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
171543-83-2

Chemical Information

Urocortin (rat)
CAS Number171543-83-2
PubChem CID137699472
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC208H339F3N62O66
Molecular Weight4821
Topological Polar Surface Area2120
Hydrogen Bond Donor Count73
Hydrogen Bond Acceptor Count76
Rotatable Bond Count163
Heavy Atom Count339
Formal Charge0
Complexity11800
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C206H338N62O64.C2HF3O2/c1-28-102(20)156(262-192(323)141(92-271)258-182(313)129(78-98(12)13)251-193(324)142-53-42-72-267(142)201(332)143-54-43-73-268(143)200(331)138(88-154(291)292)256-165(296)113(207)84-151(285)286)194(325)255-137(87-153(289)290)187(318)247-131(80-100(16)17)189(320)266-161(109(27)274)199(330)254-133(82-111-46-35-32-36-47-111)183(314)248-134(83-112-89-223-93-229-112)185(316)246-128(77-97(10)11)180(311)244-126(75-95(6)7)178(309)236-118(52-41-71-228-206(221)222)176(307)265-160(108(26)273)198(329)252-130(79-99(14)15)181(312)245-127(76-96(8)9)179(310)240-124(60-66-150(283)284)172(303)243-125(74-94(4)5)177(308)231-106(24)163(294)232-116(50-39-69-226-204(217)218)175(306)264-159(107(25)272)197(328)242-121(57-63-146(210)277)173(304)257-139(90-269)190(321)241-119(55-61-144(208)275)168(299)235-115(49-38-68-225-203(215)216)167(298)239-123(59-65-149(281)282)170(301)234-114(48-37-67-224-202(213)214)166(297)230-105(23)164(295)233-122(58-64-148(279)280)169(300)238-120(56-62-145(209)276)171(302)249-135(85-147(211)278)186(317)237-117(51-40-70-227-205(219)220)174(305)261-158(104(22)30-3)196(327)263-157(103(21)29-2)195(326)253-132(81-110-44-33-31-34-45-110)184(315)250-136(86-152(287)288)188(319)259-140(91-270)191(322)260-155(101(18)19)162(212)293;3-2(4,5)1(6)7/h31-36,44-47,89,93-109,113-143,155-161,269-274H,28-30,37-43,48-88,90-92,207H2,1-27H3,(H2,208,275)(H2,209,276)(H2,210,277)(H2,211,278)(H2,212,293)(H,223,229)(H,230,297)(H,231,308)(H,232,294)(H,233,295)(H,234,301)(H,235,299)(H,236,309)(H,237,317)(H,238,300)(H,239,298)(H,240,310)(H,241,321)(H,242,328)(H,243,303)(H,244,311)(H,245,312)(H,246,316)(H,247,318)(H,248,314)(H,249,302)(H,250,315)(H,251,324)(H,252,329)(H,253,326)(H,254,330)(H,255,325)(H,256,296)(H,257,304)(H,258,313)(H,259,319)(H,260,322)(H,261,305)(H,262,323)(H,263,327)(H,264,306)(H,265,307)(H,266,320)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H4,213,214,224)(H4,215,216,225)(H4,217,218,226)(H4,219,220,227)(H4,221,222,228);(H,6,7)/t102-,103-,104-,105-,106-,107+,108+,109+,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-,139-,140-,141-,142-,143-,155-,156-,157-,158-,159-,160-,161-;/m0./s1
InChIKey
BTOGVDGOXGIAEB-FJAJBMFWSA-N
Chemical Structure
2D Structure
2D structure of Urocortin (rat)
CAS: 171543-83-2
CID: 137699472
Formula: C208H339F3N62O66
MW: 4821
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4821
Hydrogen Bond Donor Count73
Hydrogen Bond Acceptor Count76
Rotatable Bond Count163
Exact Mass4820.5095581
Monoisotopic Mass4818.5028484
Topological Polar Surface Area2120 Ų
Heavy Atom Count339
Formal Charge0
Complexity11800
Isotope Atom Count0
Defined Atom Stereocenter Count46
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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