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Also known as: Dtxsid70583193, Atrial natriuretic peptide human, >=97% (hplc), Serylleucylarginylarginylserylserylcysteinylphenylalanylglycylglycylarginylmethionyl-alpha-aspartylarginylisoleucylglycylalanylglutaminylserylglycylleucylglycylcysteinylasparaginylserylphenylalanylarginyltyrosine

Molecular Formula

C₁₂₇H₂₀₅N₄₅O₃₉S₃

Molecular Weight

3082.5 g/mol

InChI Key

KGZJRXKGJRJKCB-UHFFFAOYSA-N

1 2D Structure

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2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[1-[[1-[[2-[[1-[[5-amino-1-[[1-[[2-[[1-[[2-[[1-[[4-amino-1-[[1-[[1-[[5-carbamimidamido-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C127H205N45O39S3/c1-9-64(6)99(121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(60-212)119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)172-111(199)75(29-20-41-145-127(139)140)159-115(203)83(49-98(186)187)165-110(198)77(36-42-214-8)160-105(193)71(25-16-37-141-123(131)132)152-95(183)51-146-93(181)50-147-103(191)80(45-66-21-12-10-13-22-66)162-120(208)90(61-213)171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173/h10-15,21-24,30-33,62-65,70-90,99,173-178,212-213H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)

2.1.3 InChI Key

KGZJRXKGJRJKCB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CS)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid70583193

2. Atrial Natriuretic Peptide Human, >=97% (hplc)

3. Serylleucylarginylarginylserylserylcysteinylphenylalanylglycylglycylarginylmethionyl-alpha-aspartylarginylisoleucylglycylalanylglutaminylserylglycylleucylglycylcysteinylasparaginylserylphenylalanylarginyltyrosine

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₁₂₇H₂₀₅N₄₅O₃₉S₃
Molecular Weight	3082.5 g/mol
XLogP3	-15.9
Hydrogen Bond Donor Count	55
Hydrogen Bond Acceptor Count	48
Rotatable Bond Count	109
Exact Mass	3081.4637002 g/mol
Monoisotopic Mass	3080.4603454 g/mol
Topological Polar Surface Area	1430 Å²
Heavy Atom Count	214
Formal Charge	0
Complexity	6900
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	24
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1