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MEN-10612

CAT: 0013-GTR19209824-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209824-01Size:25 mg
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Description
MEN-10612
CAS Number
151911-04-5
Field of Research
Signal Transduction
Smiles
C (C=1C=2C (NC1) =CC=CC2) C3C (=O) NC (CC4=CC=CC=C4) C (=O) NCCC (=O) NC (CC (C) C) CNC (CC5CCCCC5) C (=O) NC (CCC (N) =O) C (=O) N3
Molecular Formula
C43H60N8O6
Molecular Weight
784.99
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Men 10612

a cyclic pseudopeptide; a potent tachykinin NK-2 receptor antagonist

CAS Number151911-04-5
PubChem CID196940
IUPAC Name3-[14-benzyl-5-(cyclohexylmethyl)-11-(1H-indol-3-ylmethyl)-2-(2-methylpropyl)-6,9,12,15,19-pentaoxo-1,4,7,10,13,16-hexazacyclononadec-8-yl]propanamide
Molecular FormulaC43H60N8O6
Molecular Weight785.0
XLogP4.4
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count57
Formal Charge0
Complexity1350
SMILES
CC(C)CC1CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5CCCCC5
InChI
InChI=1S/C43H60N8O6/c1-27(2)21-31-26-47-35(22-28-11-5-3-6-12-28)42(56)49-34(17-18-38(44)52)41(55)51-37(24-30-25-46-33-16-10-9-15-32(30)33)43(57)50-36(23-29-13-7-4-8-14-29)40(54)45-20-19-39(53)48-31/h4,7-10,13-16,25,27-28,31,34-37,46-47H,3,5-6,11-12,17-24,26H2,1-2H3,(H2,44,52)(H,45,54)(H,48,53)(H,49,56)(H,50,57)(H,51,55)
InChIKey
YMJSHBCDXDDCQD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Men 10612
CAS: 151911-04-5
CID: 196940
Formula: C43H60N8O6
MW: 785.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight785.0
XLogP34.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass784.46358166
Monoisotopic Mass784.46358166
Topological Polar Surface Area216 Ų
Heavy Atom Count57
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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