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CAT: 0926-ZHC56636-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZHC56636-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1449566-36-2
Smiles
CC (C) CC (C (=O) NC (CO) C (=O) O) NC (=O) C (C) NC (=O) C (CC1=CN=CN1) NC (=O) C2CCCN2C (=O) C3CCCN3C (=O) C (C) N
Molecular Formula
C31H49N9O9
Molecular Weight
691.78 g/mol
Controlled
No

Chemical Information

CID 121513902
CAS Number1449566-36-2
PubChem CID121513902
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
Molecular FormulaC31H49N9O9
Molecular Weight691.8
XLogP-3.9
Topological Polar Surface Area269
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count49
Formal Charge0
Complexity1230
SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C31H49N9O9/c1-16(2)11-20(27(44)38-22(14-41)31(48)49)36-25(42)18(4)35-26(43)21(12-19-13-33-15-34-19)37-28(45)23-7-5-9-39(23)30(47)24-8-6-10-40(24)29(46)17(3)32/h13,15-18,20-24,41H,5-12,14,32H2,1-4H3,(H,33,34)(H,35,43)(H,36,42)(H,37,45)(H,38,44)(H,48,49)/t17-,18-,20-,21-,22-,23-,24-/m0/s1
InChIKey
SHYNPSTXGFDOBD-HRALPVODSA-N
Chemical Structure
2D Structure
2D structure of CID 121513902
CAS: 1449566-36-2
CID: 121513902
Formula: C31H49N9O9
MW: 691.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.8
XLogP3-3.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass691.36532417
Monoisotopic Mass691.36532417
Topological Polar Surface Area269 Ų
Heavy Atom Count49
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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