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Bhsar-sp

CAT: 1410-M21120-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M21120-04Size:25 mg
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Description
Bhsar-sp is an agonist of NK1 receptor.
CAS Number
110880-55-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1393.66
Molecular Formula
C64H100N18O15S
Notes
Research use only, not for human use.
Receptor
NK-1

Chemical Information

substance P, Sar(9)-Met(O2)(11)-

Sar9, Met (O2)11-Substance P is a neurokinin-1 receptor agonist. It is an analog of the naturally occurring human neuropeptide Substance P, which can be found throughout the body, including in the airways of humans and many other species.

CAS Number110880-55-2
PubChem CID163829
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular FormulaC64H100N18O15S
Molecular Weight1393.7
XLogP-3.4
Topological Polar Surface Area553
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Heavy Atom Count98
Formal Charge0
Complexity2880
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
OUPXSLGGCPUZJJ-SARDKLJWSA-N
Chemical Structure
2D Structure
2D structure of substance P, Sar(9)-Met(O2)(11)-
CAS: 110880-55-2
CID: 163829
Formula: C64H100N18O15S
MW: 1393.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1393.7
XLogP3-3.4
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Exact Mass1392.73362573
Monoisotopic Mass1392.73362573
Topological Polar Surface Area553 Ų
Heavy Atom Count98
Formal Charge0
Complexity2880
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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