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Substance P TFA

CAT: 0957-P1129-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0957-P1129-02Size:25 mg
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Description
Substance P TFA (Neurokinin P TFA) is a neuropeptide, acting as a neurotransmitter and as a neuromodulator in the CNS. The endogenous receptor for substance P is neurokinin 1 receptor (NK1-receptor, NK1R) .
CAS Number
148470-19-3
Target
Others
Activity
Others
Molecular Formula
C63H98N18O13S.C2HF3O2
Storage Conditions
3 years-20°C powder

Chemical Information

Substance P TFA
CAS Number148470-19-3
PubChem CID137700174
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-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide;2,2,2-trifluoroacetic acid
Molecular FormulaC65H99F3N18O15S
Molecular Weight1461.7
Topological Polar Surface Area582
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count42
Heavy Atom Count102
Formal Charge0
Complexity2700
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=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.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C63H98N18O13S.C2HF3O2/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70;3-2(4,5)1(6)7/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,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71);(H,6,7)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-;/m0./s1
InChIKey
HJUBUMANGKVTGH-HDKZLILXSA-N
Chemical Structure
2D Structure
2D structure of Substance P TFA
CAS: 148470-19-3
CID: 137700174
Formula: C65H99F3N18O15S
MW: 1461.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1461.7
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count42
Exact Mass1460.72101018
Monoisotopic Mass1460.72101018
Topological Polar Surface Area582 Ų
Heavy Atom Count102
Formal Charge0
Complexity2700
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
abx266093-01Substance P / Octa-Substance P Peptide
abx265865-01Substance P / Hexa-Substance P Peptide
abx266191-01Substance P / Nona-Substance P Peptide
abx266593-01Substance P / Hepta-Substance P Peptide
abx266243-01Substance P / Deca-Substance P Peptide
B6620-25Substance P
VAC-00664-01α-Substance IB
H-1840.0025a-Substance IB

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