Leptin

Synopsis, Chemistry

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Also known as: 200436-46-0, Leptin(150-167)(human), Mfcd00798718, Obese gene peptide (150-167) (human), Leptin (150-167) (human) (h-l-leu-l-gln-gly-l-ser-l-leu-l-gln-l-asp-l-met-l-leu-l-trp-l-gln-l-leu-l-asp-l-leu-l-ser-l-pro-gly-l-cys-oh)

Molecular Formula

C₈₇H₁₃₈N₂₂O₂₈S₂

Molecular Weight

2004.3 g/mol

InChI Key

NRYBAZVQPHGZNS-ZSOCWYAHSA-N

1 2D Structure

Leptin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C87H138N22O28S2/c1-41(2)27-48(88)72(121)97-50(18-21-65(89)112)73(122)93-36-68(115)95-61(38-110)84(133)104-54(28-42(3)4)77(126)98-52(20-23-67(91)114)75(124)106-59(33-70(117)118)82(131)100-53(24-26-139-11)76(125)102-55(29-43(5)6)78(127)105-58(32-46-35-92-49-16-13-12-15-47(46)49)81(130)99-51(19-22-66(90)113)74(123)101-56(30-44(7)8)79(128)107-60(34-71(119)120)83(132)103-57(31-45(9)10)80(129)108-62(39-111)86(135)109-25-14-17-64(109)85(134)94-37-69(116)96-63(40-138)87(136)137/h12-13,15-16,35,41-45,48,50-64,92,110-111,138H,14,17-34,36-40,88H2,1-11H3,(H2,89,112)(H2,90,113)(H2,91,114)(H,93,122)(H,94,134)(H,95,115)(H,96,116)(H,97,121)(H,98,126)(H,99,130)(H,100,131)(H,101,123)(H,102,125)(H,103,132)(H,104,133)(H,105,127)(H,106,124)(H,107,128)(H,108,129)(H,117,118)(H,119,120)(H,136,137)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

2.1.3 InChI Key

NRYBAZVQPHGZNS-ZSOCWYAHSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N3CCCC3C(=O)NCC(=O)NC(CS)C(=O)O)N

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CS)C(=O)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 200436-46-0

2. Leptin(150-167)(human)

3. Mfcd00798718

4. Obese Gene Peptide (150-167) (human)

5. Leptin (150-167) (human) (h-l-leu-l-gln-gly-l-ser-l-leu-l-gln-l-asp-l-met-l-leu-l-trp-l-gln-l-leu-l-asp-l-leu-l-ser-l-pro-gly-l-cys-oh)

2.3 Create Date

2015-02-16

3 Chemical and Physical Properties

Molecular Formula	C₈₇H₁₃₈N₂₂O₂₈S₂
Molecular Weight	2004.3 g/mol
XLogP3	-6.2
Hydrogen Bond Donor Count	27
Hydrogen Bond Acceptor Count	31
Rotatable Bond Count	65
Exact Mass	2002.9492342 g/mol
Monoisotopic Mass	2002.9492342 g/mol
Topological Polar Surface Area	836 Å²
Heavy Atom Count	139
Formal Charge	0
Complexity	4260
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1