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LpxC-IN-10

CAT: 0607-BA1461-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1461-1Size:1 mg
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CAS Number
2413574-64-6
Form
A solid
Molecular Formula
C30H31N5O3
Molecular Weight
509.60
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

LpxC-IN-10
CAS Number2413574-64-6
PubChem CID146447403
IUPAC Name1-[(2S)-3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]azetidine-3-carbonitrile
Molecular FormulaC30H31N5O3
Molecular Weight509.6
XLogP2.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity1000
SMILES
C1COCCN1CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)[C@H](CC4=C(C(=O)NC=N4)O)CN5CC(C5)C#N
InChI
InChI=1S/C30H31N5O3/c31-16-25-18-35(19-25)20-27(15-28-29(36)30(37)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-38-14-12-34/h3-10,21,25,27,36H,11-15,17-20H2,(H,32,33,37)/t27-/m1/s1
InChIKey
RVSQDMFHNYKDPF-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of LpxC-IN-10
CAS: 2413574-64-6
CID: 146447403
Formula: C30H31N5O3
MW: 509.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass509.24268987
Monoisotopic Mass509.24268987
Topological Polar Surface Area101 Ų
Heavy Atom Count38
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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