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SDZ NKT 343

CAT: 0024-sc-204274Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-204274Size:10 mg
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CAS Number
180046-99-5

Chemical Information

Sdz nkt 343

structure in first source

CAS Number180046-99-5
PubChem CID9851211
IUPAC Name(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
Molecular FormulaC33H33N5O5
Molecular Weight579.6
XLogP5.6
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity981
SMILES
CN(CC1=CC=CC=C1)C(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@@H]4CCCN4C(=O)NC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,30-/m0/s1
InChIKey
PCVSIMQAFWRUEC-JDXGNMNLSA-N
Chemical Structure
2D Structure
2D structure of Sdz nkt 343
CAS: 180046-99-5
CID: 9851211
Formula: C33H33N5O5
MW: 579.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight579.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass579.24816917
Monoisotopic Mass579.24816917
Topological Polar Surface Area128 Ų
Heavy Atom Count43
Formal Charge0
Complexity981
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