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Ghrelin (human) trifluoroacetate

CAT: 0926-FG109381-01Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0926-FG109381-01Size:100 µg
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CAS Number
2098346-26-8
Smiles
C (C (O) =O) (F) (F) F.C (=O) ([C@H]1N (C ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (CC2=CN=CN2) NC ([C@@H] (NC (=O) [C@H]3N (C ([C@@H] (NC ([C@@H] (NC ([C@H] (CC4=CC=CC=C4) NC ([C@@H] (NC ([C@@H] (NC (CN) =O) CO) =O) COC (CCCCCCC) =O) =O) =O) CC (C) C) =O) CO) =O) CCC3) CCC (O) =O) =O) =O) CCC (N) =O) =O) CCCNC (=N) N) =O) [C@H] (C) C) =O) CCC (N) =O) =O) CCC (N) =O) =O) CCCNC (=N) N) =O) CCCCN) =O) CCC (O) =O) =O) CO) =O) CCCCN) =O) CCCCN) =O) CCC1) N5[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (C (=O) N6[C@H] (C (N[C@@H] (CCCNC (=N) N) C (O) =O) =O) CCC6) CCC (N) =O) =O) CC (C) C) =O) CCCCN) =O) C) =O) CCC5
Molecular Formula
C149H249N47O42•C2HF3O2
Molecular Weight
3,484.89 g/mol
Controlled
No

Chemical Information

Ghrelin (human) Trifluoroacetic Acid Salt
CAS Number2098346-26-8
PubChem CID171394682
IUPAC Name(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-octanoyloxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC151H250F3N47O44
Molecular Weight3484.9
Topological Polar Surface Area1500
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count56
Rotatable Bond Count121
Heavy Atom Count245
Formal Charge0
Complexity7880
SMILES
CCCCCCCC(=O)OC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)CN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C149H249N47O42.C2HF3O2/c1-9-10-11-12-16-45-118(209)238-78-106(191-135(225)103(75-197)171-115(204)73-154)137(227)187-101(71-84-32-14-13-15-33-84)133(223)186-100(70-81(4)5)132(222)190-105(77-199)144(234)194-66-29-42-108(194)139(229)180-95(51-57-117(207)208)128(218)188-102(72-85-74-165-79-169-85)134(224)179-92(47-53-112(156)201)126(216)175-90(39-26-63-167-148(161)162)130(220)192-119(82(6)7)141(231)181-93(48-54-113(157)202)127(217)177-91(46-52-111(155)200)125(215)174-89(38-25-62-166-147(159)160)122(212)173-87(35-18-22-59-151)121(211)178-94(50-56-116(205)206)129(219)189-104(76-198)136(226)176-88(36-19-23-60-152)123(213)182-96(37-20-24-61-153)142(232)196-68-31-44-110(196)145(235)195-67-30-41-107(195)138(228)170-83(8)120(210)172-86(34-17-21-58-150)124(214)185-99(69-80(2)3)131(221)183-97(49-55-114(158)203)143(233)193-65-28-43-109(193)140(230)184-98(146(236)237)40-27-64-168-149(163)164;3-2(4,5)1(6)7/h13-15,32-33,74,79-83,86-110,119,197-199H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,203)(H,165,169)(H,170,228)(H,171,204)(H,172,210)(H,173,212)(H,174,215)(H,175,216)(H,176,226)(H,177,217)(H,178,211)(H,179,224)(H,180,229)(H,181,231)(H,182,213)(H,183,221)(H,184,230)(H,185,214)(H,186,223)(H,187,227)(H,188,218)(H,189,219)(H,190,222)(H,191,225)(H,192,220)(H,205,206)(H,207,208)(H,236,237)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168);(H,6,7)/t83-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-;/m0./s1
InChIKey
HCMCDTLJSSFBAB-BHDRLBAHSA-N
Chemical Structure
2D Structure
2D structure of Ghrelin (human) Trifluoroacetic Acid Salt
CAS: 2098346-26-8
CID: 171394682
Formula: C151H250F3N47O44
MW: 3484.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3484.9
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count56
Rotatable Bond Count121
Exact Mass3483.8755437
Monoisotopic Mass3482.8721889
Topological Polar Surface Area1500 Ų
Heavy Atom Count245
Formal Charge0
Complexity7880
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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