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Type A Allatostatin I b

CAT: 1410-M39834Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M39834Size:1 Each
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Description
Type A Allatostatin I b
CAS Number
123338-10-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1335.54
Molecular Formula
C61H94N18O16
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Type A Allatostatin I
CAS Number123338-10-3
PubChem CID75358246
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]pentanediamide
Molecular FormulaC61H94N18O16
Molecular Weight1335.5
XLogP-3.3
Topological Polar Surface Area557
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Heavy Atom Count95
Formal Charge0
Complexity2670
SMILES
C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N)N
InChI
InChI=1S/C61H94N18O16/c1-32(2)24-41(51(64)86)72-49(84)29-68-53(88)43(26-36-12-8-7-9-13-36)73-50(85)30-69-54(89)44(27-37-16-18-38(81)19-17-37)77-58(93)42(25-33(3)4)76-56(91)39(14-10-22-67-61(65)66)75-57(92)40(20-21-47(63)82)74-52(87)35(6)71-48(83)28-70-55(90)45(31-80)78-59(94)46-15-11-23-79(46)60(95)34(5)62/h7-9,12-13,16-19,32-35,39-46,80-81H,10-11,14-15,20-31,62H2,1-6H3,(H2,63,82)(H2,64,86)(H,68,88)(H,69,89)(H,70,90)(H,71,83)(H,72,84)(H,73,85)(H,74,87)(H,75,92)(H,76,91)(H,77,93)(H,78,94)(H4,65,66,67)/t34-,35+,39+,40+,41+,42+,43-,44-,45+,46+/m1/s1
InChIKey
SDAFHXYVWUEZIJ-NDWWHVDVSA-N
Chemical Structure
2D Structure
2D structure of Type A Allatostatin I
CAS: 123338-10-3
CID: 75358246
Formula: C61H94N18O16
MW: 1335.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1335.5
XLogP3-3.3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count40
Exact Mass1334.70951898
Monoisotopic Mass1334.70951898
Topological Polar Surface Area557 Ų
Heavy Atom Count95
Formal Charge0
Complexity2670
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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