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Type A Allatostatin II

CAT: 0926-FT110276-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FT110276-01Size:5 mg
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CAS Number
123374-34-5
Synonyms
H-Gly-Asp-Gly-Arg-Leu-Tyr-Ala-Phe-Gly-Leu-NH2; H-GDGRLYAFGL-NH2
MDL Number
MFCD00080032
Smiles
C[C@@H] (C (=O) N[C@@H] (CC1=CC=CC=C1) C (=O) NCC (=O) N[C@@H] (CC (C) C) C (=O) N) NC (=O) [C@H] (CC2=CC=C (C=C2) O) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CCCN=C (N) N) NC (=O) CNC (=O) [C@H] (CC (=O) O) NC (=O) CN
Molecular Formula
C49H74N14O13
Molecular Weight
1,067.2 g/mol
Controlled
No

Chemical Information

H-Gly-asp-gly-arg-leu-tyr-ala-phe-gly-leu-NH2
CAS Number123374-34-5
PubChem CID11853599
IUPAC Name(3S)-3-[(2-aminoacetyl)amino]-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Molecular FormulaC49H74N14O13
Molecular Weight1067.2
XLogP-3.7
Topological Polar Surface Area453
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Heavy Atom Count76
Formal Charge0
Complexity2010
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CN
InChI
InChI=1S/C49H74N14O13/c1-26(2)18-33(42(51)70)59-40(67)25-55-44(72)35(20-29-10-7-6-8-11-29)61-43(71)28(5)57-47(75)36(21-30-13-15-31(64)16-14-30)63-48(76)34(19-27(3)4)62-46(74)32(12-9-17-54-49(52)53)58-39(66)24-56-45(73)37(22-41(68)69)60-38(65)23-50/h6-8,10-11,13-16,26-28,32-37,64H,9,12,17-25,50H2,1-5H3,(H2,51,70)(H,55,72)(H,56,73)(H,57,75)(H,58,66)(H,59,67)(H,60,65)(H,61,71)(H,62,74)(H,63,76)(H,68,69)(H4,52,53,54)/t28-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
WGQGYYOXEWOITJ-KHLMYIKTSA-N
Chemical Structure
2D Structure
2D structure of H-Gly-asp-gly-arg-leu-tyr-ala-phe-gly-leu-NH2
CAS: 123374-34-5
CID: 11853599
Formula: C49H74N14O13
MW: 1067.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1067.2
XLogP3-3.7
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count15
Rotatable Bond Count33
Exact Mass1066.55597847
Monoisotopic Mass1066.55597847
Topological Polar Surface Area453 Ų
Heavy Atom Count76
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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