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[Tyr8] Substance P

CAT: 0024-sc-391337ASize: 1 gDry Ice: NoHazardous: No
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CAT#:0024-sc-391337ASize:1 g
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CAS Number
55614-10-3

Chemical Information

substance P, Tyr(8)-

RN given refers to (L)-isomer; RN without isomeric designation not available 5/88

CAS Number55614-10-3
PubChem CID9877153
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]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular FormulaC63H98N18O14S
Molecular Weight1363.6
XLogP-2.7
Topological Polar Surface Area565
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Heavy Atom Count96
Formal Charge0
Complexity2660
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)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/C63H98N18O14S/c1-36(2)32-45(57(90)74-41(53(68)86)26-31-96-3)73-52(85)35-72-54(87)46(34-38-18-20-39(82)21-19-38)78-58(91)47(33-37-12-5-4-6-13-37)79-56(89)42(22-24-50(66)83)75-55(88)43(23-25-51(67)84)76-59(92)49-17-11-30-81(49)62(95)44(15-7-8-27-64)77-60(93)48-16-10-29-80(48)61(94)40(65)14-9-28-71-63(69)70/h4-6,12-13,18-21,36,40-49,82H,7-11,14-17,22-35,64-65H2,1-3H3,(H2,66,83)(H2,67,84)(H2,68,86)(H,72,87)(H,73,85)(H,74,90)(H,75,88)(H,76,92)(H,77,93)(H,78,91)(H,79,89)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
MSKLWPIJUANGPO-CUZNLEPHSA-N
Chemical Structure
2D Structure
2D structure of substance P, Tyr(8)-
CAS: 55614-10-3
CID: 9877153
Formula: C63H98N18O14S
MW: 1363.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1363.6
XLogP3-2.7
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Exact Mass1362.72306105
Monoisotopic Mass1362.72306105
Topological Polar Surface Area565 Ų
Heavy Atom Count96
Formal Charge0
Complexity2660
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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Alternative Products

CatalogName
MBS826318-01[Tyr8]-Substance P
5-00365[Tyr8] Substance P
MBS658413-01Substance P [Tyr8]
H-1915.0005(Tyr8)-Substance P
4059-v[Tyr8] -Substance P
VAC-00677-01[Tyr8, Nle11] Substance P
S8000-13GSubstance P [Tyr8, Nle11]
MBS8240349-01[Tyr8, Nle11]-Substance P
abx266338-01[Tyr8] Substance P Peptide
MBS5818410[Tyr8,Nle11] Substance P

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