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Chemistry

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Also known as: Lenomoreline, Lenomorelinum, Akos024456614, Gss(octanoyl)flspehqrvqqrkeskkppaklqpr, Gs-s(n-octanoyl)-flspehqrvqqrkeskkppaklqpr, Gly-ser-ser(octanoyl)-phe-leu-ser-pro-glu-his-gln-arg-val-gln-gln-arg-lys-glu-ser-lys-lys-pro-pro-ala-lys-leu-gln-pro-arg

Molecular Formula

C₁₄₉H₂₄₉N₄₇O₄₂

Molecular Weight

3370.9 g/mol

InChI Key

GNKDKYIHGQKHHM-RJKLHVOGSA-N

1 2D Structure

Human Ghrelin

2 Identification

2.1 Computed Descriptors

2.1.1 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-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C149H249N47O42/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/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)/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

2.1.3 InChI Key

GNKDKYIHGQKHHM-RJKLHVOGSA-N

2.1.4 Canonical SMILES

CCCCCCCC(=O)OCC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CNC=N3)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CO)NC(=O)CN

2.1.5 Isomeric 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=CNC=N3)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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Lenomoreline

2. Lenomorelinum

3. Akos024456614

4. Gss(octanoyl)flspehqrvqqrkeskkppaklqpr

5. Gs-s(n-octanoyl)-flspehqrvqqrkeskkppaklqpr

6. Gly-ser-ser(octanoyl)-phe-leu-ser-pro-glu-his-gln-arg-val-gln-gln-arg-lys-glu-ser-lys-lys-pro-pro-ala-lys-leu-gln-pro-arg

7. Glycyl-l-seryl-o-octanoyl-l-seryl-l-phenylalanyl-l-leucyl-l-seryl-l-prolyl-l-alpha-glutamyl-l-histidyl-l-glutaminyl-l-arginyl-l-valyl-l-glutaminyl-l-glutaminyl-l-arginyl-l-lysyl-l-alpha-glutamyl-l-seryl-l-lysyl-l-lysyl-l-prolyl-l-prolyl-l-alanyl-l-lysyl-l-leucyl-l-glutaminyl-l-prolyl-l-arginine

8. H-gly-ser-ser(n-octanoyl)-phe-leu-ser-pro-glu-his-gln-arg-val-gln-gln-arg-lys-glu-ser-lys-lys-pro-pro-ala-lys-leu-gln-pro-arg-oh

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₁₄₉H₂₄₉N₄₇O₄₂
Molecular Weight	3370.9 g/mol
XLogP3	-18.3
Hydrogen Bond Donor Count	48
Hydrogen Bond Acceptor Count	51
Rotatable Bond Count	121
Exact Mass	3369.8826800 g/mol
Monoisotopic Mass	3368.8793252 g/mol
Topological Polar Surface Area	1470 Å²
Heavy Atom Count	238
Formal Charge	0
Complexity	7800
Isotope Atom Count	0
Defined Atom Stereocenter Count	27
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1