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A 410099.1

CAT: 0926-MFB27458-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-MFB27458-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
762274-58-8
Smiles
CC (C (=O) NC (C1CCCCC1) C (=O) N2CCCC2C (=O) NC3CCCC4=CC=CC=C34) NC.Cl
Molecular Formula
C27H41ClN4O3
Molecular Weight
505.1 g/mol
Controlled
No

Chemical Information

Smac inhibitor 2
CAS Number762274-58-8
PubChem CID131858992
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
Molecular FormulaC27H41ClN4O3
Molecular Weight505.1
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity723
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)NC.Cl
InChI
InChI=1S/C27H40N4O3.ClH/c1-18(28-2)25(32)30-24(20-11-4-3-5-12-20)27(34)31-17-9-16-23(31)26(33)29-22-15-8-13-19-10-6-7-14-21(19)22;/h6-7,10,14,18,20,22-24,28H,3-5,8-9,11-13,15-17H2,1-2H3,(H,29,33)(H,30,32);1H/t18-,22+,23-,24-;/m0./s1
InChIKey
OPCYOBWCDDJCFT-VOSOYEAFSA-N
Chemical Structure
2D Structure
2D structure of Smac inhibitor 2
CAS: 762274-58-8
CID: 131858992
Formula: C27H41ClN4O3
MW: 505.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass504.2867189
Monoisotopic Mass504.2867189
Topological Polar Surface Area90.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity723
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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