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SM-337

CAT: 0013-GTR19192619Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192619Size:25 mg
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Description
SM-337
CAS Number
1071992-61-4
Smiles
C (NC (C1=CC=CC=C1) C2=CC=CC=C2) (=O) [C@H]3N4[C@] (CC3) (CCN (C (CC5=CC=CC=C5) =O) C[C@H] (NC ([C@@H] (NC) C) =O) C4=O) [H]
Molecular Formula
C35H41N5O4
Molecular Weight
595.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CAS Number1071992-61-4
PubChem CID25172871
IUPAC Name(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
Molecular FormulaC35H41N5O4
Molecular Weight595.7
XLogP3.5
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity970
SMILES
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC5=CC=CC=C5)NC
InChI
InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
InChIKey
YBYZHVZWINISJO-XPSCAIQQSA-N
Chemical Structure
2D Structure
2D structure of (5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CAS: 1071992-61-4
CID: 25172871
Formula: C35H41N5O4
MW: 595.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight595.7
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass595.31585481
Monoisotopic Mass595.31585481
Topological Polar Surface Area111 Ų
Heavy Atom Count44
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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