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CXCR7 modulator 1 50mg

CAT: 0628-A19428-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19428-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2231812-31-8

Chemical Information

CXCR7 modulator 1
CAS Number2231812-31-8
PubChem CID137650942
IUPAC Name(3S,6S,9R,12S,18R)-9-benzyl-16-[3-(2,4-difluorophenyl)propyl]-6-(2,2-dimethylpropyl)-12-(phenylmethoxymethyl)-3-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular FormulaC48H57F2N7O7S
Molecular Weight914.1
XLogP6
Topological Polar Surface Area207
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count65
Formal Charge0
Complexity1610
SMILES
CC(C)(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N(CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)COCC4=CC=CC=C4)CCCC5=C(C=C(C=C5)F)F)CC6=CSC=N6
InChI
InChI=1S/C48H57F2N7O7S/c1-48(2,3)25-39-44(60)54-38(24-35-29-65-30-51-35)46(62)57-21-11-17-41(57)47(63)56(20-10-16-33-18-19-34(49)23-36(33)50)26-42(58)52-40(28-64-27-32-14-8-5-9-15-32)45(61)53-37(43(59)55-39)22-31-12-6-4-7-13-31/h4-9,12-15,18-19,23,29-30,37-41H,10-11,16-17,20-22,24-28H2,1-3H3,(H,52,58)(H,53,61)(H,54,60)(H,55,59)/t37-,38+,39+,40+,41-/m1/s1
InChIKey
ONBLFYRZNQPUFU-UNWHFORBSA-N
Chemical Structure
2D Structure
2D structure of CXCR7 modulator 1
CAS: 2231812-31-8
CID: 137650942
Formula: C48H57F2N7O7S
MW: 914.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight914.1
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass913.40082468
Monoisotopic Mass913.40082468
Topological Polar Surface Area207 Ų
Heavy Atom Count65
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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