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CAT: 0926-BN172353-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-BN172353-01Size:100 mg
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CAS Number
211439-12-2
Smiles
CC[C@H] (C) [C@@H] (C (=O) N1CCC[C@H]1C (=O) N[C@@H] (CCC (=O) N) C (=O) O) NC (=O) [C@H] (CO) NC (=O) [C@H] (C (C) C) NC (=O) [C@@H]2CCCN2C (=O) [C@H] (C) NC (=O) [C@H] (CC (=O) N) N
Controlled
No

Chemical Information

Davunetide

Davunetide is an oligopeptide.

CAS Number211439-12-2
PubChem CID9832404
IUPAC Name(2S)-5-amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC36H60N10O12
Molecular Weight824.9
XLogP-5.6
Topological Polar Surface Area356
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Heavy Atom Count58
Formal Charge0
Complexity1560
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKey
DWLTUUXCVGVRAV-XWRHUKJGSA-N
Chemical Structure
2D Structure
2D structure of Davunetide
CAS: 211439-12-2
CID: 9832404
Formula: C36H60N10O12
MW: 824.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight824.9
XLogP3-5.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count13
Rotatable Bond Count22
Exact Mass824.43921739
Monoisotopic Mass824.43921739
Topological Polar Surface Area356 Ų
Heavy Atom Count58
Formal Charge0
Complexity1560
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

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