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Unii-Ce421Mmy47

CAT: 1299-RG-A261988-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A261988-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2124210-34-8
Synonyms
(S) -N- ((3R,4S,5S) -1- ((S) -2- ((1R,2R) -3- (((S) -1- (4-aminophenyl) -3-azidopropan-2-yl) amino) -1-methoxy-2-methyl-3-oxopropyl) pyrrolidin-1-yl) -3-methoxy-5-methyl-1-oxoheptan-4-yl) -2- ((S) -2- (dimethylamino) -3-methylbutanamido) -N,3-dimethylbutanamide
Molecular Formula
C40H69N9O6
Molecular Weight
772.05
Target Alternative Name
Duostatin 5
Product Name Synonym
(S) -N- ((3R,4S,5S) -1- ((S) -2- ((1R,2R) -3- (((S) -1- (4-aminophenyl) -3-azidopropan-2-yl) amino) -1-methoxy-2-methyl-3-oxopropyl) pyrrolidin-1-yl) -3-methoxy-5-methyl-1-oxoheptan-4-yl) -2- ((S) -2- (dimethylamino) -3-methylbutanamido) -N,3-dimethylbutanamide

Chemical Information

Duostatin 5
CAS Number2124210-34-8
PubChem CID138320017
IUPAC Name(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
Molecular FormulaC40H69N9O6
Molecular Weight772.0
XLogP5.5
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Heavy Atom Count55
Formal Charge0
Complexity1270
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)N)CN=[N+]=[N-])OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C40H69N9O6/c1-13-26(6)36(48(10)40(53)34(24(2)3)45-39(52)35(25(4)5)47(8)9)32(54-11)22-33(50)49-20-14-15-31(49)37(55-12)27(7)38(51)44-30(23-43-46-42)21-28-16-18-29(41)19-17-28/h16-19,24-27,30-32,34-37H,13-15,20-23,41H2,1-12H3,(H,44,51)(H,45,52)/t26-,27+,30-,31-,32+,34-,35-,36-,37+/m0/s1
InChIKey
QIHHTRNUHMRKQK-MNFMTBGBSA-N
Chemical Structure
2D Structure
2D structure of Duostatin 5
CAS: 2124210-34-8
CID: 138320017
Formula: C40H69N9O6
MW: 772.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.0
XLogP35.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Exact Mass771.53708095
Monoisotopic Mass771.53708095
Topological Polar Surface Area161 Ų
Heavy Atom Count55
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
366905PD 173074 (PD173074, UNII-A4TLL8634Y, FGF/VEGF Receptor Tyrosine Kinase Inhibitor)
MBS130583-01MK-3102, Omarigliptin [USAN], Omarigliptin (USAN/INN), SureCN827590, UNII-CVP59Q4JE1, CHEMBL2105762, MK-3102, PB39113

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