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MEN-10627

CAT: 0013-GTR19210534-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210534-01Size:25 mg
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Description
MEN-10627 is a cyclic peptide antagonist of the tachykinin NK2 receptor. It is utilized in research to investigate NK2 receptor function in both in vitro binding assays and in vivo models of gastrointestinal motility and pain.
CAS Number
157351-81-0
Field of Research
Signal Transduction
Smiles
C (C=1C=2C (NC1) =CC=CC2) [C@H]3C (=O) N[C@@H] (CC4=CC=CC=C4) C (=O) N[C@@]5 (C (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (CCSC) C (=O) N[C@] (C (=O) N3) (CC (=O) NC5) [H]) [H]
Molecular Formula
C38H48N8O7S
Molecular Weight
760.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Men 10627

a polycyclic peptide; a tachykinin NK2 receptor antagonist; structure given in first source

CAS Number157351-81-0
PubChem CID5311274
IUPAC Name(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
Molecular FormulaC38H48N8O7S
Molecular Weight760.9
XLogP2
Topological Polar Surface Area245
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count54
Formal Charge0
Complexity1380
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2CC(=O)NC[C@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CCSC
InChI
InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1
InChIKey
CFDNUNSOUUFTQO-JYMVZIKVSA-N
Chemical Structure
2D Structure
2D structure of Men 10627
CAS: 157351-81-0
CID: 5311274
Formula: C38H48N8O7S
MW: 760.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight760.9
XLogP32
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass760.33666707
Monoisotopic Mass760.33666707
Topological Polar Surface Area245 Ų
Heavy Atom Count54
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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