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(Des-Thr⁷) -Glucagon

CAT: 0121-4045365.1000Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0121-4045365.1000Size:1 mg
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CAS Number
1802078-28-9
Specifications
H-6158.1000
Sequence
H-His-Ser-Gln-Gly-Thr-Phe-Ser-Asp-Tyr-Ser-Lys-Tyr-Leu-Asp-Ser-Arg-Arg-Ala-Gln-Asp-Phe-Val-Gln-Trp-Leu-Met-Asn-Thr-OH
Molecular Formula
C₁₄₉H₂₁₈N₄₂O₄₇S
Molecular Weight
3381.69
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

(Des-Thr7)-Glucagon Trifluoroacetate
CAS Number1802078-28-9
PubChem CID145707751
IUPAC Name(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC151H219F3N42O49S
Molecular Weight3495.7
Topological Polar Surface Area1550
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count58
Rotatable Bond Count112
Heavy Atom Count246
Formal Charge0
Complexity7970
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC=N7)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C149H218N42O47S.C2HF3O2/c1-71(2)51-95(130(220)172-94(46-50-239-10)129(219)180-102(59-113(155)203)140(230)191-120(76(9)197)147(237)238)175-135(225)101(57-81-63-163-87-28-18-17-27-85(81)87)179-128(218)93(42-45-112(154)202)173-145(235)118(73(5)6)190-139(229)100(54-78-25-15-12-16-26-78)178-136(226)103(60-115(205)206)181-127(217)92(41-44-111(153)201)167-121(211)74(7)166-124(214)89(30-21-48-161-148(156)157)168-125(215)90(31-22-49-162-149(158)159)170-143(233)108(68-194)188-138(228)105(62-117(209)210)182-131(221)96(52-72(3)4)174-132(222)97(55-79-32-36-83(198)37-33-79)176-126(216)88(29-19-20-47-150)169-142(232)107(67-193)186-133(223)98(56-80-34-38-84(199)39-35-80)177-137(227)104(61-116(207)208)183-144(234)109(69-195)187-134(224)99(53-77-23-13-11-14-24-77)184-146(236)119(75(8)196)189-114(204)65-164-123(213)91(40-43-110(152)200)171-141(231)106(66-192)185-122(212)86(151)58-82-64-160-70-165-82;3-2(4,5)1(6)7/h11-18,23-28,32-39,63-64,70-76,86,88-109,118-120,163,192-199H,19-22,29-31,40-62,65-69,150-151H2,1-10H3,(H2,152,200)(H2,153,201)(H2,154,202)(H2,155,203)(H,160,165)(H,164,213)(H,166,214)(H,167,211)(H,168,215)(H,169,232)(H,170,233)(H,171,231)(H,172,220)(H,173,235)(H,174,222)(H,175,225)(H,176,216)(H,177,227)(H,178,226)(H,179,218)(H,180,219)(H,181,217)(H,182,221)(H,183,234)(H,184,236)(H,185,212)(H,186,223)(H,187,224)(H,188,228)(H,189,204)(H,190,229)(H,191,230)(H,205,206)(H,207,208)(H,209,210)(H,237,238)(H4,156,157,161)(H4,158,159,162);(H,6,7)/t74-,75+,76+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,118-,119-,120-;/m0./s1
InChIKey
SGSPPECWJFSANB-IYXYCECMSA-N
Chemical Structure
2D Structure
2D structure of (Des-Thr7)-Glucagon Trifluoroacetate
CAS: 1802078-28-9
CID: 145707751
Formula: C151H219F3N42O49S
MW: 3495.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3495.7
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count58
Rotatable Bond Count112
Exact Mass3494.5642420
Monoisotopic Mass3493.5608872
Topological Polar Surface Area1550 Ų
Heavy Atom Count246
Formal Charge0
Complexity7970
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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