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AY 77

CAT: 0127-BUP09373-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09373-06Size:500 mg
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CAS Number
1835734-92-3
Synonyms
Unk-Cha-Chg-NH2
Purity
=98%
Smiles
[C@H](CC1CCCCC1)(C(N[C@H](C(N)=O)[C@@H]2CCCCC2)=O)NC(=O)C3=CC=NO3

Chemical Information

CID 137654325
CAS Number1835734-92-3
PubChem CID137654325
IUPAC NameN-[(2S)-1-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
Molecular FormulaC21H32N4O4
Molecular Weight404.5
XLogP3.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity573
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C2CCCCC2)C(=O)N)NC(=O)C3=CC=NO3
InChI
InChI=1S/C21H32N4O4/c22-19(26)18(15-9-5-2-6-10-15)25-20(27)16(13-14-7-3-1-4-8-14)24-21(28)17-11-12-23-29-17/h11-12,14-16,18H,1-10,13H2,(H2,22,26)(H,24,28)(H,25,27)/t16-,18-/m0/s1
InChIKey
CAYJNBJPGBBDAS-WMZOPIPTSA-N
Chemical Structure
2D Structure
2D structure of CID 137654325
CAS: 1835734-92-3
CID: 137654325
Formula: C21H32N4O4
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass404.24235551
Monoisotopic Mass404.24235551
Topological Polar Surface Area127 Ų
Heavy Atom Count29
Formal Charge0
Complexity573
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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