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GSK3004774 25mg

CAT: 0628-A19779-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A19779-25Size:25 mg
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CAS Number
2138814-32-9

Chemical Information

CID 137628638
CAS Number2138814-32-9
PubChem CID137628638
IUPAC Name1-[3-[[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid
Molecular FormulaC32H40N4O3
Molecular Weight528.7
XLogP2.4
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity792
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCN(C3)C4=CC=C(C=C4)C(=O)NCCCN5CCC(CC5)C(=O)O
InChI
InChI=1S/C32H40N4O3/c1-23(29-9-4-7-24-6-2-3-8-30(24)29)34-27-16-21-36(22-27)28-12-10-25(11-13-28)31(37)33-17-5-18-35-19-14-26(15-20-35)32(38)39/h2-4,6-13,23,26-27,34H,5,14-22H2,1H3,(H,33,37)(H,38,39)/t23-,27+/m1/s1
InChIKey
HBTVUVNVTSSIHP-KCWPFWIISA-N
Chemical Structure
2D Structure
2D structure of CID 137628638
CAS: 2138814-32-9
CID: 137628638
Formula: C32H40N4O3
MW: 528.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.7
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass528.31004115
Monoisotopic Mass528.31004115
Topological Polar Surface Area84.9 Ų
Heavy Atom Count39
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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