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MLGFFQQPKPR-NH2

CAT: 0804-HY-P3887Size: 1 EachDry Ice: NoHazardous: No
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Description
MLGFFQQPKPR-NH2 is a reversed Substance P peptide. Substance P is a neuropeptide[1].
CAS Number
1802883-75-5
UNSPSC
12352209
Target
Neurokinin Receptor
Type
Peptides
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/mlgffqqpkpr-nh2.html
Solubility
10 mM in DMSO
Smiles
O=C(N[C@@H](CC(C)C)C(NCC(N[C@@H](CC1=CC=CC=C1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CCC(N)=O)C(N[C@@H](CCC(N)=O)C(N3[C@@H](CCC3)C(N[C@@H](CCCCN)C(N4[C@@H](CCC4)C(N[C@@H](CCCNC(N)=N)C(N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CCSC)N
Molecular Formula
C63H98N18O13S
Molecular Weight
1347.63
References & Citations
[1]Yury O Tsybin, et al. On the use of electron capture rate constants to describe electron capture dissociation mass spectrometry of peptides. Eur J Mass Spectrom (Chichester) . 2015;21 (3) :451-8.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

Mlgffqqpkpr-NH2
CAS Number1802883-75-5
PubChem CID166176947
IUPAC Name(2S)-N-[(2S)-5-amino-1-[(2S)-2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
Molecular FormulaC63H98N18O13S
Molecular Weight1347.6
XLogP-2.3
Topological Polar Surface Area544
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count42
Heavy Atom Count95
Formal Charge0
Complexity2620
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C63H98N18O13S/c1-37(2)33-45(78-54(86)40(65)27-32-95-3)55(87)72-36-52(84)73-46(34-38-15-6-4-7-16-38)57(89)79-47(35-39-17-8-5-9-18-39)58(90)75-42(23-25-50(66)82)56(88)76-44(24-26-51(67)83)62(94)81-31-14-22-49(81)60(92)77-43(19-10-11-28-64)61(93)80-30-13-21-48(80)59(91)74-41(53(68)85)20-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,87)(H,73,84)(H,74,91)(H,75,90)(H,76,88)(H,77,92)(H,78,86)(H,79,89)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
KXKNWOWEQIRNGE-CUZNLEPHSA-N
Chemical Structure
2D Structure
2D structure of Mlgffqqpkpr-NH2
CAS: 1802883-75-5
CID: 166176947
Formula: C63H98N18O13S
MW: 1347.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1347.6
XLogP3-2.3
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count17
Rotatable Bond Count42
Exact Mass1346.72814643
Monoisotopic Mass1346.72814643
Topological Polar Surface Area544 Ų
Heavy Atom Count95
Formal Charge0
Complexity2620
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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