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AF-2

CAT: 0926-FA108494-01Size: 2000 µgDry Ice: NoHazardous: No
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CAT#:0926-FA108494-01Size:2000 µg
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CAS Number
146269-94-5
Synonyms
H-Lys-His-Glu-Tyr-Leu-Arg-Phe-NH2; H-KHEYLRF-NH2
MDL Number
MFCD00221607
Smiles
CC (C) CC (C (=O) NC (CCCN=C (N) N) C (=O) NC (CC1=CC=CC=C1) C (=O) N) NC (=O) C (CC2=CC=C (C=C2) O) NC (=O) C (CCC (=O) O) NC (=O) C (CC3=CN=CN3) NC (=O) C (CCCCN) N
Molecular Formula
C47H70N14O10
Molecular Weight
991.15 g/mol
Controlled
No

Chemical Information

AF2 neuropeptide

amino acid sequence given in first source; isolated from the nematode Ascaris suum

CAS Number146269-94-5
PubChem CID3036135
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC47H70N14O10
Molecular Weight991.1
XLogP-3.7
Topological Polar Surface Area416
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count32
Heavy Atom Count71
Formal Charge0
Complexity1850
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C47H70N14O10/c1-27(2)21-36(44(69)56-33(12-8-20-54-47(51)52)42(67)58-35(40(50)65)22-28-9-4-3-5-10-28)60-45(70)37(23-29-13-15-31(62)16-14-29)61-43(68)34(17-18-39(63)64)57-46(71)38(24-30-25-53-26-55-30)59-41(66)32(49)11-6-7-19-48/h3-5,9-10,13-16,25-27,30,32-38,62H,6-8,11-12,17-24,48-49H2,1-2H3,(H2,50,65)(H,56,69)(H,57,71)(H,58,67)(H,59,66)(H,60,70)(H,61,68)(H,63,64)(H4,51,52,54)/t30?,32-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
MGOKUNODPHLKLV-NDXBOBJVSA-N
Chemical Structure
2D Structure
2D structure of AF2 neuropeptide
CAS: 146269-94-5
CID: 3036135
Formula: C47H70N14O10
MW: 991.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight991.1
XLogP3-3.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count14
Rotatable Bond Count32
Exact Mass990.53993448
Monoisotopic Mass990.53993448
Topological Polar Surface Area416 Ų
Heavy Atom Count71
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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